(cyclopentylcarbamoyl)formic acid

• ChemBase ID: 37672
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=O)(C(=O)O)NC1CCCC1
• Canonical SMILES: O=C(C(=O)O)NC1CCCC1
• InChI: InChI=1S/C7H11NO3/c9-6(7(10)11)8-5-3-1-2-4-5/h5H,1-4H2,(H,8,9)(H,10,11)
• InChIKey: XYYFQOQNHIZVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclopentylcarbamoyl)formic acid
• IUPAC Traditional name: (cyclopentylcarbamoyl)formic acid
• Synonyms: (Cyclopentylamino)(oxo)acetic acid

Database IDs

• CAS Number: 183235-80-5
• MDL Number: MFCD10018379
• PubChem SID: 161000979
• PubChem CID: 19746230

CALCULATED PROPERTIES

• Log P: 0.50768375
• Molar Refractivity: 37.5707 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1836517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8225223
• LogD (pH = 7.4): -2.9471548

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false