3-(2-oxopiperidin-1-yl)propanoic acid

• ChemBase ID: 57304
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)CCCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C8H13NO3/c10-7-3-1-2-5-9(7)6-4-8(11)12/h1-6H2,(H,11,12)
• InChIKey: CZDCTKRGYQLASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxopiperidin-1-yl)propanoic acid
• Synonyms: 3-(2-Oxopiperidin-1-yl)propanoic acid

Database IDs

• CAS Number: 117705-04-1
• MDL Number: MFCD08700406
• PubChem SID: 162062067
• PubChem CID: 19900425

CALCULATED PROPERTIES

• Acid pKa: 4.458236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.274483
• LogD (pH = 7.4): -3.0388122
• Log P: -0.19636853
• Molar Refractivity: 42.5396 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false