(2S)-1-carbamoylpyrrolidine-2-carboxylic acid

• ChemBase ID: 120053
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: N1(C(=O)N)[C@H](C(=O)O)CCC1
• Canonical SMILES: NC(=O)N1CCC[C@H]1C(=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)/t4-/m0/s1
• InChIKey: RTNFBJXLYMERBB-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38605-65-1
• MDL Number: MFCD01698817
• PubChem SID: 162214406
• PubChem CID: 217338

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

• Hydrophobicity(logP): -1.18

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds