tert-butyl 4-(methylcarbamoyl)piperidine-1-carboxylate

• ChemBase ID: 259546
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C(=O)(N1CCC(C(=O)NC)CC1)OC(C)(C)C
• Canonical SMILES: CNC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-7-5-9(6-8-14)10(15)13-4/h9H,5-8H2,1-4H3,(H,13,15)
• InChIKey: WPKSHDLVXHJHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(methylcarbamoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(methylcarbamoyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(methylcarbamoyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD06411659
• PubChem SID: 164315456
• PubChem CID: 2757240

CALCULATED PROPERTIES

• Acid pKa: 15.985316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5801581
• LogD (pH = 7.4): 0.58015865
• Log P: 0.5801587
• Molar Refractivity: 64.7893 cm^3
• Polarizability: 25.249878 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%