tert-butyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate

• ChemBase ID: 802365
• Molecular Formular: C14H25NO3
• Molecular Mass: 255.3532
• Monoisotopic Mass: 255.18344367
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](CC1CCCCC1)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)OC(C)(C)C)CC1CCCCC1
• InChI: InChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h10-12H,4-9H2,1-3H3,(H,15,17)/t12-/m0/s1
• InChIKey: WRSGJTAPAYTZOO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate
• Synonyms: TERT-BUTYL [(1S)-2-CYCLOHEXYL-1-FORMYLETHYL]CARBAMATE

Database IDs

• CAS Number: 98105-42-1

CALCULATED PROPERTIES

• Acid pKa: 14.054116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.87886
• LogD (pH = 7.4): 2.87886
• Log P: 2.87886
• Molar Refractivity: 70.1193 cm^3
• Polarizability: 27.7698 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%