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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:54 -0600
Update Date	2015-09-08 17:48:54 -0600
Secondary Accession Numbers	ECMDB24065
Identification
Name:	1-Pyrroline-5-carboxylic acid
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0x9cee09c0> Close
Synonyms:	1-Pyrroline-5-carboxylate
Chemical Formula:	C5H7NO2
Weight:	Average: 113.1146 Monoisotopic: 113.047678473
InChI Key:	DWAKNKKXGALPNW-UHFFFAOYSA-N
InChI:	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)
CAS number:	Not Available
IUPAC Name:	3,4-dihydro-2H-pyrrole-2-carboxylic acid
Traditional IUPAC Name:	1-pyrroline-5-carboxylic acid
SMILES:	OC(=O)C1CCC=N1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Amino acids, peptides, and analogues
Direct Parent	Alpha amino acids and derivatives
Alternative Parents	Pyrroline carboxylic acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
Substituents	Alpha-amino acid or derivatives Pyrroline carboxylic acid Pyrroline carboxylic acid or derivatives Pyrroline Carboxylic acid Monocarboxylic acid or derivatives Propargyl-type 1,3-dipolar organic compound Organic 1,3-dipolar compound Organoheterocyclic compound Azacycle Organopnictogen compound Organic oxygen compound Organooxygen compound Organonitrogen compound Organic oxide Carbonyl group Imine Organic nitrogen compound Hydrocarbon derivative Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	1-pyrrolinecarboxylic acid (CHEBI:1372 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 13.1 g/L ALOGPS logP -0.01 ALOGPS logP -2.3 ChemAxon logS -0.94 ALOGPS pKa (Strongest Acidic) 1.82 ChemAxon pKa (Strongest Basic) 6.07 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 49.66 Ų ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 27.4 m³·mol⁻¹ ChemAxon Polarizability 10.7 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-00mo-9000000000-8ab2bc6c045679da1664 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-014i-9100000000-34b6b42e5a9e4ff8715f View in MoNA LC-MS/MS LC-MS/MS Spectrum - QqQ 20V, positive splash10-014i-9000000000-97191b38aeb79930b720 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-03dj-9700000000-f2bc2275638f96dc74ac View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-014i-9100000000-72dff6639c24448bec9c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-014l-9000000000-28eb1358005b28459deb View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-03di-5900000000-0720aa91caee03b9364e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-02t9-9400000000-cfcc87863f675fb12691 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-00kf-9000000000-a15b91c200295166bf9e View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 1372 HMDB ID HMDB0001301 Pubchem Compound ID 1196 Kegg ID C04322 ChemSpider ID 1159 Wikipedia ID 1-Pyrroline-5-carboxylic acid BioCyc ID Not Available