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

• ChemBase ID: 812634
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: C12CC(CC1O2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CC2C(C1)O2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-7(5-11)16-6/h6-7H,4-5H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: FDVMGGQBHLETJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.712985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3042973
• LogD (pH = 7.4): -2.8182313
• Log P: 0.48196426
• Molar Refractivity: 56.7631 cm^3
• Polarizability: 22.801147 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%