1-(carbamoylmethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 236554
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C7H10N2O4/c8-5(10)3-9-2-4(7(12)13)1-6(9)11/h4H,1-3H2,(H2,8,10)(H,12,13)
• InChIKey: JCOCEDZTXBKEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(carbamoylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(carbamoylmethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09742889
• PubChem SID: 164292464
• PubChem CID: 16796067

CALCULATED PROPERTIES

• Acid pKa: 3.9775326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8373048
• LogD (pH = 7.4): -5.4780555
• Log P: -2.3062406
• Molar Refractivity: 41.1473 cm^3
• Polarizability: 16.063112 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.891

Product Information

• Purity: 95%