2-(4-carbamoylpiperidin-1-yl)acetic acid

• ChemBase ID: 50896
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C(=O)(C1CCN(CC(=O)O)CC1)N
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C8H14N2O3/c9-8(13)6-1-3-10(4-2-6)5-7(11)12/h6H,1-5H2,(H2,9,13)(H,11,12)
• InChIKey: PVJWJKSVBRBLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-carbamoylpiperidin-1-yl)acetic acid
• Synonyms: [4-(aminocarbonyl)piperidin-1-yl]acetic acid; (4-Carbamoyl-piperidin-1-yl)-acetic acid

Database IDs

• CAS Number: 40479-21-8
• MDL Number: MFCD07186374
• PubChem SID: 162055659
• PubChem CID: 3159669

CALCULATED PROPERTIES

• Acid pKa: 1.5927012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.79554
• LogD (pH = 7.4): -3.7977667
• Log P: -3.7955725
• Molar Refractivity: 46.2768 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false