tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]carbamate

• ChemBase ID: 810535
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1C=C[C@H](C1)O
• Canonical SMILES: O[C@@H]1C=C[C@@H](C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h4-5,7-8,12H,6H2,1-3H3,(H,11,13)/t7-,8+/m0/s1
• InChIKey: UWWUTEZECIYOCW-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]carbamate
• Synonyms: [(1R,4S)-4-HYDROXY-2-CYCLOPENTEN-1-YL]CARBAMIC ACID, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 189625-12-5

CALCULATED PROPERTIES

• Acid pKa: 14.308827
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7117211
• LogD (pH = 7.4): 0.71172106
• Log P: 0.7117211
• Molar Refractivity: 53.6395 cm^3
• Polarizability: 20.72616 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%