tert-butyl N-[(1S)-1-cyclohexyl-2-oxoethyl]carbamate

• ChemBase ID: 4094
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: N([C@H](C=O)C1CCCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C[C@H](C1CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1
• InChIKey: BDSGOSWEKUGHOV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-cyclohexyl-2-oxoethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-cyclohexyl-2-oxoethyl]carbamate
• Synonyms: Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate

Database IDs

• PubChem SID: 160967527; 46506391
• PubChem CID: 448022

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5122452
• LogD (pH = 7.4): 2.512245
• Log P: 2.5122452
• Molar Refractivity: 65.4413 cm^3
• Polarizability: 25.933228 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.72
• LOG S: -2.86
• Solubility (Water): 3.36e-01 g/l

DETAILS

DrugBank - DB04523

Drug information: experimental