(1R,2S,3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 310040
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: [C@@H]1([C@H]([C@H]2O[C@@H]1C=C2)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)O)O2
• InChI: InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9-7-5-4-6(17-7)8(9)10(14)15/h4-9H,1-3H3,(H,13,16)(H,14,15)/t6-,7+,8-,9+/m1/s1
• InChIKey: BDISLHPIKVZWDN-XAVMHZPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: (1R,2S,3R,4S)-3-[(tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: rac-(1R,2S,3R,4S)-3-[(tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 148257-14-1
• MDL Number: MFCD07783749

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50789666
• LogD (pH = 7.4): -2.2110267
• Log P: 0.8504432
• Molar Refractivity: 62.0674 cm^3
• Polarizability: 24.368196 Å^3
• Polar Surface Area: 84.86 Å^2