1-(2-carbamoylethyl)piperidine-3-carboxylic acid

• ChemBase ID: 30903
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(C(=O)O)CN(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCN1CCCC(C1)C(=O)O
• InChI: InChI=1S/C9H16N2O3/c10-8(12)3-5-11-4-1-2-7(6-11)9(13)14/h7H,1-6H2,(H2,10,12)(H,13,14)
• InChIKey: HFVYPZBFOFKRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-carbamoylethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-carbamoylethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2-Carbamoyl-ethyl)-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07643257
• PubChem SID: 160994210
• PubChem CID: 5306455

CALCULATED PROPERTIES

• Acid pKa: 3.5630372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.407162
• LogD (pH = 7.4): -3.4045916
• Log P: -3.4037452
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false