1-(2-carbamoylethyl)piperidine-4-carboxylic acid

• ChemBase ID: 16089
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(C1CCN(CCC(=O)N)CC1)O
• Canonical SMILES: NC(=O)CCN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C9H16N2O3/c10-8(12)3-6-11-4-1-7(2-5-11)9(13)14/h7H,1-6H2,(H2,10,12)(H,13,14)
• InChIKey: QLDBUSWOBFBPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-carbamoylethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-carbamoylethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-Carbamoyl-ethyl)-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06800392
• PubChem SID: 160979396
• PubChem CID: 3159682

CALCULATED PROPERTIES

• Acid pKa: 3.9829776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5692954
• LogD (pH = 7.4): -3.5611112
• Log P: -3.5598238
• Molar Refractivity: 50.9762 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