tert-butyl N-[(1R)-1-[4-(hydroxymethyl)cyclohexyl]ethyl]carbamate

• ChemBase ID: 162595
• Molecular Formular: C14H27NO3
• Molecular Mass: 257.36908
• Monoisotopic Mass: 257.19909373
• SMILES: C(C1CCC(CC1)[C@H](NC(=O)OC(C)(C)C)C)O
• Canonical SMILES: OCC1CCC(CC1)[C@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H27NO3/c1-10(15-13(17)18-14(2,3)4)12-7-5-11(9-16)6-8-12/h10-12,16H,5-9H2,1-4H3,(H,15,17)/t10-,11?,12?/m1/s1
• InChIKey: BEAWRTRJAJDVTC-VOMCLLRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-[4-(hydroxymethyl)cyclohexyl]ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-[4-(hydroxymethyl)cyclohexyl]ethyl]carbamate
• Synonyms: (1R)-N-(tert-Butyloxycarbonyl)-1-[4-(hydroxymethyl)cyclohexyl]ethan-1-amine; [(1R)-1-[4-(Hydroxymethyl)cyclohexyl]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; (1R)-N-Boc-1-[4-(hydroxymethyl)cyclohexyl]ethan-1-amine

Database IDs

• CAS Number: 627314-62-4
• PubChem SID: 162256730
• PubChem CID: 69717488

CALCULATED PROPERTIES

• Acid pKa: 15.38887
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.325791
• LogD (pH = 7.4): 2.3257911
• Log P: 2.3257911
• Molar Refractivity: 71.3559 cm^3
• Polarizability: 28.313904 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B656560

Intermediate in the production of Rho kinase inhibitors and neurite outgrowth promoters.

REFERENCES

• Gingras, K., et al.: Bioorg. Med. Chem. Lett., 14, 4931 (2004)