3-(3-carbamoylpiperidin-1-yl)propanoic acid

• ChemBase ID: 262706
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(C(=O)N)CN(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C9H16N2O3/c10-9(14)7-2-1-4-11(6-7)5-3-8(12)13/h7H,1-6H2,(H2,10,14)(H,12,13)
• InChIKey: SKSOTLDJSIVFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-carbamoylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-carbamoylpiperidin-1-yl)propanoic acid
• Synonyms: 3-(3-carbamoylpiperidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD11115084
• PubChem SID: 164318616
• PubChem CID: 43078359

CALCULATED PROPERTIES

• Acid pKa: 3.6136146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4075937
• LogD (pH = 7.4): -3.404528
• Log P: -3.4036877
• Molar Refractivity: 50.8222 cm^3
• Polarizability: 19.891874 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.59

Product Information

• Purity: 95%