4-hydroxycyclohexyl N-tert-butyl-N-methylcarbamate

• ChemBase ID: 180486
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: C(=O)(N(C)C(C)(C)C)OC1CCC(CC1)O
• Canonical SMILES: OC1CCC(CC1)OC(=O)N(C(C)(C)C)C
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)13(4)11(15)16-10-7-5-9(14)6-8-10/h9-10,14H,5-8H2,1-4H3
• InChIKey: LJYSTERJWQTKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxycyclohexyl N-tert-butyl-N-methylcarbamate
• IUPAC Traditional name: 4-hydroxycyclohexyl N-tert-butyl-N-methylcarbamate
• Synonyms: Tert-butyl (4-hydroxycyclohexyl) methylcarbamate

Database IDs

• CAS Number: 1188475-96-8
• PubChem SID: 164236396
• PubChem CID: 71753080

CALCULATED PROPERTIES

• Acid pKa: 15.252864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5028666
• LogD (pH = 7.4): 1.5028666
• Log P: 1.5028666
• Molar Refractivity: 62.3722 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true