Basic information
- CAS
2227727-31-1- Standard SMILES
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2cc(F)ccc2F)C1- InChIKey
IMDWWFSQZMVRFT-NEPJUHHUSA-N- Molecular formula
- C16H19F2NO4
- Average molar mass
- 327.32 g/mol
- Monoisotopic mass
- 327.12821441
Names & identifiers
- Preferred name
- (3R,4S)-1-(tert-Butoxycarbonyl)-4-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
- IUPAC
- (3R,4S)-4-(2,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
- English name
- trans-1-(tert-butoxycarbonyl)-4-(2，5-difluorophenyl)pyrrolidine-3-carboxylic acid
- Molecular formula
- C16H19F2NO4
- Molecular weight
- 327.32
Names & synonyms
2227727-31-1(3R,4S)-1-(tert-Butoxycarbonyl)-4-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acidrac-(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acidstarbld0011458EN300-1454749trans-1-(tert-butoxycarbonyl)-4-(2，5-difluorophenyl)pyrrolidine-3-carboxylic acid1,3-Pyrrolidinedicarboxylic acid, 4-(2,5-difluorophenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-
Database identifiers
- CAS
2227727-31-1- PubChem CID
- 155906036
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 465
Physicochemical properties
- Boiling point
- 421.5 · 421.5±45.0 °C(Predicted)
- Density
- 1.299 · 1.299±0.06 g/cm3(Predicted)
- pka
- 4.17 · 4.17±0.40(Predicted)
Chemistry & industry
Suppliers3 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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