tert-butyl N-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]carbamate

• ChemBase ID: 162520
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: c1c(ccc(c1)C(C1(CCCCC1)O)CNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc(cc1)C(C1(O)CCCCC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H31NO4/c1-19(2,3)25-18(22)21-14-17(20(23)12-6-5-7-13-20)15-8-10-16(24-4)11-9-15/h8-11,17,23H,5-7,12-14H2,1-4H3,(H,21,22)
• InChIKey: LYYFWPXFGIXLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]carbamate
• Synonyms: N-[2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-Boc-1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexanol

Database IDs

• CAS Number: 1076199-18-2
• PubChem SID: 162256655
• PubChem CID: 45038392

CALCULATED PROPERTIES

• Acid pKa: 14.367391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4149919
• LogD (pH = 7.4): 3.4149916
• Log P: 3.4149919
• Molar Refractivity: 97.8279 cm^3
• Polarizability: 38.576828 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Tetrahydrofuran
• Apperance: Off-White Solid