tert-butyl N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]carbamate

• ChemBase ID: 812199
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N(C(=O)OC(C)(C)C)C1(CC=CC1)CO
• Canonical SMILES: OCC1(CC=CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-11(8-13)6-4-5-7-11/h4-5,13H,6-8H2,1-3H3,(H,12,14)
• InChIKey: KKYWYVADCFYPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]carbamate
• Synonyms: (1-HYDROXYMETHYL-CYCLOPENT-3-ENYL)-CARBAMIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 14.058604
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0930854
• LogD (pH = 7.4): 1.0930853
• Log P: 1.0930854
• Molar Refractivity: 58.5035 cm^3
• Polarizability: 22.559795 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%