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

• ChemBase ID: 294942
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC[C@H](CO)CC1
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10-
• InChIKey: SGNKPJPMWHKOJO-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]carbamate
• Synonyms: trans-N-[4-(Hydroxymethyl)cyclohexyl]carbamic acid tert-butyl ester

Database IDs

• CAS Number: 239074-29-4
• PubChem SID: 180680473
• PubChem CID: 10513598

CALCULATED PROPERTIES

• Acid pKa: 15.2997675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5942032
• LogD (pH = 7.4): 1.5942032
• Log P: 1.5942032
• Molar Refractivity: 62.2063 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: min 97%