tert-butyl N-[(2S,4S)-4-methyl-1-oxohexan-2-yl]carbamate

• ChemBase ID: 802366
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](C[C@H](CC)C)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)OC(C)(C)C)C[C@H](CC)C
• InChI: InChI=1S/C12H23NO3/c1-6-9(2)7-10(8-14)13-11(15)16-12(3,4)5/h8-10H,6-7H2,1-5H3,(H,13,15)/t9-,10-/m0/s1
• InChIKey: IABYPLPSKVCPGX-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S,4S)-4-methyl-1-oxohexan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S,4S)-4-methyl-1-oxohexan-2-yl]carbamate
• Synonyms: TERT-BUTYL [(1S,3S)-1-FORMYL-3-METHYLPENTYL]CARBAMATE

Database IDs

• CAS Number: 87694-55-1

CALCULATED PROPERTIES

• Acid pKa: 14.099367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4534485
• LogD (pH = 7.4): 2.4534485
• Log P: 2.4534485
• Molar Refractivity: 62.7195 cm^3
• Polarizability: 24.81783 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%