Benzyl 7,7-difluoro-1-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
Basic information
- CAS
1391733-30-4- Standard SMILES
CC12CN(C(=O)OCc3ccccc3)CCC1C2(F)F- InChIKey
QGSWWKRTZLCXSW-UHFFFAOYSA-N- Molecular formula
- C15H17F2NO2
- Average molar mass
- 281.3 g/mol
- Monoisotopic mass
- 281.12273511
Names & identifiers
- Preferred name
- Benzyl 7,7-difluoro-1-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
- IUPAC
- benzyl 7,7-difluoro-1-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
- English name
- Benzyl 7,7-Difluoro-1-Methyl-3-Azabicyclo[4.1.0]Heptane-3-Carboxylate(WXFS0395)
- Molecular formula
- C15H17F2NO2
- Molecular weight
- 281.3
Names & synonyms
1391733-30-4Benzyl 7,7-difluoro-1-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylatebenzyl 7,7-difluoro-6-methyl-4-azabicyclo[4.1.0]heptane-4-carboxylateMFCD23378517SCHEMBL14157143QGSWWKRTZLCXSW-UHFFFAOYSA-NAKOS027256123AS-72570CS-0038606W117374-Cbz-7,7-difluoro-6-methyl-4-azabicyclo[4.1.0]heptaneBenzyl7,7-difluoro-1-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
Show more names
Benzyl 7,7-Difluoro-1-Methyl-3-Azabicyclo[4.1.0]Heptane-3-Carboxylate(WXFS0395)3-Azabicyclo[4.1.0]heptane-3-carboxylic acid, 7,7-difluoro-1-methyl-, phenylmethyl ester
Database identifiers
- CAS
1391733-30-4- PubChem CID
- 71089458
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 395
Physicochemical properties
- Boiling point
- 355.1 · 355.1±42.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- -3.46 · -3.46±0.60(Predicted)
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Compound notes
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