tert-butyl 3-[methoxy(methyl)carbamoyl]cyclohexane-1-carboxylate

• ChemBase ID: 71439
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C(=O)(C1CC(C(=O)OC(C)(C)C)CCC1)N(OC)C
• Canonical SMILES: CON(C(=O)C1CCCC(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H25NO4/c1-14(2,3)19-13(17)11-8-6-7-10(9-11)12(16)15(4)18-5/h10-11H,6-9H2,1-5H3
• InChIKey: MBKIVTOKCDBBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[methoxy(methyl)carbamoyl]cyclohexane-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[methoxy(methyl)carbamoyl]cyclohexane-1-carboxylate
• Synonyms: tert-Butyl 3-[methoxy(methyl)carbamoyl]-cyclohexane-1-carboxylate; tert-butyl 3-[methoxy(methyl)carbamoyl]cyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD22383958
• PubChem SID: 162037029
• PubChem CID: 71299235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1042671
• LogD (pH = 7.4): 2.1042671
• Log P: 2.1042671
• Molar Refractivity: 71.6263 cm^3
• Polarizability: 28.487598 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%