3-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

• ChemBase ID: 39506
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: C12CN(C(C1C2)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C1C2CC2CN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H19NO4/c23-20(24)19-17-9-12(17)10-22(19)21(25)26-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,12,17-19H,9-11H2,(H,23,24)
• InChIKey: BTOGCFAOJIQONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• IUPAC Traditional name: 3-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• Synonyms: Fmoc-trans-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Database IDs

• MDL Number: MFCD02682401
• PubChem SID: 161002813
• PubChem CID: 45934226

CALCULATED PROPERTIES

• Acid pKa: 3.7105243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3509948
• LogD (pH = 7.4): -0.16156891
• Log P: 3.1396337
• Molar Refractivity: 94.8062 cm^3
• Polarizability: 38.06127 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false