tert-butyl N-[(2-hydroxycyclohexyl)methyl]carbamate

• ChemBase ID: 278898
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: C(=O)(NCC1C(O)CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCCC1O
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-9-6-4-5-7-10(9)14/h9-10,14H,4-8H2,1-3H3,(H,13,15)
• InChIKey: MAONMXZZIKVZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-hydroxycyclohexyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-hydroxycyclohexyl)methyl]carbamate
• Synonyms: tert-butyl N-[(2-hydroxycyclohexyl)methyl]carbamate

Database IDs

• MDL Number: MFCD20233548
• PubChem SID: 164334808
• PubChem CID: 54595030

CALCULATED PROPERTIES

• Acid pKa: 14.838672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.63576
• LogD (pH = 7.4): 1.63576
• Log P: 1.63576
• Molar Refractivity: 62.1075 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%