Basic information
- CAS
1049978-67-7- Standard SMILES
O=C(O)[C@@H]1C[C@@H](Cc2ccccc2[N+](=O)[O-])CN1- InChIKey
OETHXWXQNOKWOM-SCZZXKLOSA-N- Molecular formula
- C12H14N2O4
- Average molar mass
- 250.25 g/mol
- Monoisotopic mass
- 250.09535693
Names & identifiers
- Preferred name
- (2S,4R)-4-(2-Nitrobenzyl)pyrrolidine-2-carboxylic acid
- IUPAC
- (2S,4R)-4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
- English name
- (2S,4R)-4-(2-nitrobenzyl)pyrrolidine-2-carboxylic acid
- Molecular formula
- C12H14N2O4
- Molecular weight
- 250.25
Names & synonyms
(2S,4R)-4-(2-Nitrobenzyl)pyrrolidine-2-carboxylic acid1049978-67-7(2S,4R)-4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acidCHEMBL4098554CHEMBL4117844DTXSID001274947BDBM50234290(4R)-4-[(2-Nitrophenyl)methyl]-L-proline(2S,4R)-4-(2-Nitrobenzyl)pyrrolidine-2-carboxylicacidL-Proline, 4-[(2-nitrophenyl)methyl]-, (4R)-
Database identifiers
- CAS
1049978-67-7- PubChem CID
- 2762001
- DTXSID
DTXSID001274947- ChEMBL
CHEMBL4098554、CHEMBL4117844
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Boiling point
- 447 · 447.0±40.0 °C(Predicted)
- Density
- 1.337 · 1.337±0.06 g/cm3(Predicted)
- pka
- 2.28 · 2.28±0.40(Predicted)
Chemistry & industry
Suppliers4 total
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海海皋科技有限公司021-57646680 18306277365 · [email protected]
南通鑫奇胜生物科技有限公司13635551869 13690496888 · [email protected]
上海梦蓝医药科技有限公司13062660007 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…