Basic information
- CAS
2098813-19-3- Standard SMILES
O=C(O)C1CCCN1C(=O)c1ccc(F)cc1- InChIKey
LTUZWGRJHXDJQU-UHFFFAOYSA-N- Molecular formula
- C12H12FNO3
- Average molar mass
- 237.23 g/mol
Names & identifiers
- Preferred name
- 1-(4-Fluorobenzoyl)pyrrolidine-2-carboxylic acid
- IUPAC
- 1-(4-fluorobenzoyl)pyrrolidine-2-carboxylic acid
Names & synonyms
1-(4-fluorobenzoyl)pyrrolidine-2-carboxylic acid2098813-19-3RefChem:425477899-284-41-(4-Fluorobenzoyl)prolineMFCD08444927proline, 1-(4-fluorobenzoyl)-1-[(4-fluorophenyl)carbonyl]prolineSCHEMBL6290807LTUZWGRJHXDJQU-UHFFFAOYSA-NALBB-029736STL140384
Show more names
AKOS000131283AKOS017271984AB88889LS-10600EN300-86808G209441-(4-fluorobenzoyl)pyrrolidine-2-carboxylicacidZ85890944
Database identifiers
- CAS
2098813-19-3- PubChem CID
- 12367684
- EC Number
- 899-284-4
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 313
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
3 records
Compound notes
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