methyl 2-(4-carbamoylpiperidin-1-yl)acetate

• ChemBase ID: 261795
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(C1CCN(CC(=O)OC)CC1)N
• Canonical SMILES: COC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C9H16N2O3/c1-14-8(12)6-11-4-2-7(3-5-11)9(10)13/h7H,2-6H2,1H3,(H2,10,13)
• InChIKey: IMGVTLKJKPOFTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-carbamoylpiperidin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-carbamoylpiperidin-1-yl)acetate
• Synonyms: methyl 2-(4-carbamoylpiperidin-1-yl)acetate

Database IDs

• MDL Number: MFCD11176785
• PubChem SID: 164317705
• PubChem CID: 28842940

CALCULATED PROPERTIES

• Acid pKa: 16.232407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1804783
• LogD (pH = 7.4): -1.005444
• Log P: -0.91978514
• Molar Refractivity: 51.0459 cm^3
• Polarizability: 20.132935 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.929

Product Information

• Purity: 95%