tert-butyl N-[3-(benzyloxy)-1-(hydroxymethyl)cyclopentyl]carbamate

• ChemBase ID: 811746
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N(C(=O)OC(C)(C)C)C1(CC(CC1)OCc1ccccc1)CO
• Canonical SMILES: OCC1(CCC(C1)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO4/c1-17(2,3)23-16(21)19-18(13-20)10-9-15(11-18)22-12-14-7-5-4-6-8-14/h4-8,15,20H,9-13H2,1-3H3,(H,19,21)
• InChIKey: BKCIIKJFZRHPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(benzyloxy)-1-(hydroxymethyl)cyclopentyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(benzyloxy)-1-(hydroxymethyl)cyclopentyl]carbamate
• Synonyms: TERT-BUTYL 3-(BENZYLOXY)-1-(HYDROXYMETHYL)CYCLOPENTYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 14.05879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.363094
• LogD (pH = 7.4): 2.363094
• Log P: 2.363094
• Molar Refractivity: 88.3766 cm^3
• Polarizability: 34.912308 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%