ethyl 1-{[(tert-butoxy)carbonyl]amino}-3-hydroxycyclopentane-1-carboxylate

• ChemBase ID: 811722
• Molecular Formular: C13H23NO5
• Molecular Mass: 273.32542
• Monoisotopic Mass: 273.15762284
• SMILES: C1(CC(CC1)O)(C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CCC(C1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO5/c1-5-18-10(16)13(7-6-9(15)8-13)14-11(17)19-12(2,3)4/h9,15H,5-8H2,1-4H3,(H,14,17)
• InChIKey: CVBLNNNHPBYDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[(tert-butoxy)carbonyl]amino}-3-hydroxycyclopentane-1-carboxylate
• IUPAC Traditional name: ethyl 1-[(tert-butoxycarbonyl)amino]-3-hydroxycyclopentane-1-carboxylate
• Synonyms: ETHYL 1-[(TERT-BUTOXYCARBONYL)AMINO]-3-HYDROXYCYCLOPENTANECARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 13.326837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9706603
• LogD (pH = 7.4): 0.97065985
• Log P: 0.9706603
• Molar Refractivity: 68.473 cm^3
• Polarizability: 27.320498 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%