3-(4-carbamoylpiperidin-1-yl)propanoic acid

• ChemBase ID: 30234
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(C1CCN(CCC(=O)O)CC1)N
• Canonical SMILES: OC(=O)CCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C9H16N2O3/c10-9(14)7-1-4-11(5-2-7)6-3-8(12)13/h7H,1-6H2,(H2,10,14)(H,12,13)
• InChIKey: KFCWBIQTSONMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamoylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-carbamoylpiperidin-1-yl)propanoic acid
• Synonyms: 3-(4-Carbamoyl-piperidin-1-yl)-propionic acid; 3-[4-(aminocarbonyl)-1-piperidinyl]propanoic acid

Database IDs

• CAS Number: 915922-36-0
• MDL Number: MFCD03161182
• PubChem SID: 160993541
• PubChem CID: 20111619

CALCULATED PROPERTIES

• Acid pKa: 3.6230896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5629325
• LogD (pH = 7.4): -3.561275
• Log P: -3.5595188
• 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