2-methylpropyl 4-oxopiperidine-1-carboxylate

• ChemBase ID: 276679
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C(=O)(N1CCC(=O)CC1)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1CCC(=O)CC1)C
• InChI: InChI=1S/C10H17NO3/c1-8(2)7-14-10(13)11-5-3-9(12)4-6-11/h8H,3-7H2,1-2H3
• InChIKey: ATSQKZXJCIRCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 4-oxopiperidine-1-carboxylate
• Synonyms: 2-methylpropyl 4-oxopiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11129087
• PubChem SID: 164332589
• PubChem CID: 43176415

CALCULATED PROPERTIES

• Acid pKa: 18.64095
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2636214
• LogD (pH = 7.4): 1.2636214
• Log P: 1.2636214
• Molar Refractivity: 52.1025 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%