ethyl 3-{[(tert-butoxy)carbonyl]amino}-6-oxabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 812190
• Molecular Formular: C13H21NO5
• Molecular Mass: 271.30954
• Monoisotopic Mass: 271.14197278
• SMILES: C12CC(CC1O2)(C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(NC(=O)OC(C)(C)C)CC2C(C1)O2
• InChI: InChI=1S/C13H21NO5/c1-5-17-10(15)13(6-8-9(7-13)18-8)14-11(16)19-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)
• InChIKey: RJOKDPCWAVIFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(tert-butoxy)carbonyl]amino}-6-oxabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(tert-butoxycarbonyl)amino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: 3-TERT-BUTOXYCARBONYLAMINO-6-OXA-BICYCLO[3.1.0]HEXANE-3-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 13.196854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9846663
• LogD (pH = 7.4): 0.9846657
• Log P: 0.9846663
• Molar Refractivity: 66.2808 cm^3
• Polarizability: 26.679848 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%