(1R,4S,6S)-5-[(tert-butoxy)carbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

• ChemBase ID: 266144
• Molecular Formular: C12H16F3NO5
• Molecular Mass: 311.2543496
• Monoisotopic Mass: 311.09805728
• SMILES: C1([C@@H]2N(C(=O)OC(C)(C)C)[C@H](C(=O)O)CO[C@H]12)C(F)(F)F
• Canonical SMILES: OC(=O)[C@@H]1CO[C@H]2[C@@H](N1C(=O)OC(C)(C)C)C2C(F)(F)F
• InChI: InChI=1S/C12H16F3NO5/c1-11(2,3)21-10(19)16-5(9(17)18)4-20-8-6(7(8)16)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t5-,6?,7-,8+/m0/s1
• InChIKey: LWSDFMTZOOHKNY-SBEGJHHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,6S)-5-[(tert-butoxy)carbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
• IUPAC Traditional name: (1R,4S,6S)-5-(tert-butoxycarbonyl)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
• Synonyms: (1R,4S,6S)-5-[(tert-butoxy)carbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

Database IDs

• MDL Number: MFCD14705910
• PubChem SID: 164322054
• PubChem CID: 47003458

CALCULATED PROPERTIES

• Acid pKa: 3.7815301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42501184
• LogD (pH = 7.4): -2.0076725
• Log P: 1.2958978
• Molar Refractivity: 61.9718 cm^3
• Polarizability: 24.27212 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%