ethyl (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylate

• ChemBase ID: 63691
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: C1[C@@H]2C(C(=O)OCC)[C@@H](CN2Cc2ccccc2)C1
• Canonical SMILES: CCOC(=O)C1[C@@H]2CC[C@H]1N(C2)Cc1ccccc1
• InChI: InChI=1S/C16H21NO2/c1-2-19-16(18)15-13-8-9-14(15)17(11-13)10-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14-,15?/m1/s1
• InChIKey: HDLAPPYOWZTRFN-GRKKQISMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylate
• IUPAC Traditional name: ethyl (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylate
• Synonyms: Ethyl (1S,4R)-3-benzyl-3-azabicyclo[2.2.1]heptane-7-carboxylate

Database IDs

• CAS Number: 745836-32-2
• MDL Number: MFCD20486942
• PubChem SID: 162029430
• PubChem CID: 56972811

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.63576543
• LogD (pH = 7.4): 0.9249381
• Log P: 2.5975697
• Molar Refractivity: 74.7565 cm^3
• Polarizability: 29.57671 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%