tert-butyl N-(3-hydroxycyclohexyl)carbamate

• ChemBase ID: 69819
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C(=O)(NC1CC(CCC1)O)OC(C)(C)C
• Canonical SMILES: OC1CCCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h8-9,13H,4-7H2,1-3H3,(H,12,14)
• InChIKey: IUKYKMHCKDLTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxycyclohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxycyclohexyl)carbamate
• Synonyms: tert-butyl (3-hydroxycyclohexyl)carbamate; tert-butyl 3-hydroxycyclohexylcarbamate; (3-Hydroxycyclohexyl)carbamic acid tert-butyl ester

Database IDs

• CAS Number: 610302-03-9
• MDL Number: MFCD06658389
• PubChem SID: 162035544
• PubChem CID: 21925254

CALCULATED PROPERTIES

• Acid pKa: 14.883225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2063965
• LogD (pH = 7.4): 1.2063965
• Log P: 1.2063965
• Molar Refractivity: 57.4319 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.003

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%