1-carbamoylpyrrolidine-2-carboxylic acid

• ChemBase ID: 136388
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: C1CC(N(C1)C(=O)N)C(=O)O
• Canonical SMILES: NC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C6H10N2O3/c7-6(11)8-3-1-2-4(8)5(9)10/h4H,1-3H2,(H2,7,11)(H,9,10)
• InChIKey: RTNFBJXLYMERBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamoylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-carbamoylpyrrolidine-2-carboxylic acid
• Synonyms: 1-(Aminocarbonyl)proline; 1-(aminocarbonyl)proline; 1-Carbamoyl-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 125411-62-3
• MDL Number: MFCD03936200
• PubChem SID: 162230658
• PubChem CID: 5150659

CALCULATED PROPERTIES

• Acid pKa: 3.8005645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5223954
• LogD (pH = 7.4): -4.082868
• Log P: -0.8207447
• Molar Refractivity: 36.3069 cm^3
• Polarizability: 14.077792 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): -1.18

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H10N2O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - CBR00440

Other Notes
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Legal Information
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