tert-butyl N-[(1r,4r)-4-[(4-methylbenzenesulfonyl)oxy]cyclohexyl]carbamate

• ChemBase ID: 75568
• Molecular Formular: C18H27NO5S
• Molecular Mass: 369.47568
• Monoisotopic Mass: 369.16099397
• SMILES: N([C@@H]1CC[C@@H](OS(=O)(=O)c2ccc(cc2)C)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@H](CC1)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H27NO5S/c1-13-5-11-16(12-6-13)25(21,22)24-15-9-7-14(8-10-15)19-17(20)23-18(2,3)4/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,19,20)/t14-,15-
• InChIKey: SVBOYWVVBMKJDS-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1r,4r)-4-[(4-methylbenzenesulfonyl)oxy]cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1r,4r)-4-[(4-methylbenzenesulfonyl)oxy]cyclohexyl]carbamate
• Synonyms: trans-4-(tert-Butoxycarbonylamino)cyclohexyl 4-methylbenzenesulphonate

Database IDs

• CAS Number: 957035-42-6
• MDL Number: MFCD09475897
• PubChem SID: 162040486
• PubChem CID: 20819623

CALCULATED PROPERTIES

• Acid pKa: 14.379369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8433022
• LogD (pH = 7.4): 3.8433022
• Log P: 3.8433022
• Molar Refractivity: 95.4182 cm^3
• Polarizability: 38.382717 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant