1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid

C13H15FN2O3 — CID 123366521

IUPAC1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCNc1cc(F)cc(C(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C13H15FN2O3/c1-15-10-6-8(5-9(14)7-10)12(17)16-4-2-3-11(16)13(18)19/h5-7,11,15H,2-4H2,1H3,(H,18,19)
InChIKeyPGOZVWGEPABGRX-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.56
Rot. Bonds3

About 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid

1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 123366521) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID123366521
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCNc1cc(F)cc(C(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C13H15FN2O3/c1-15-10-6-8(5-9(14)7-10)12(17)16-4-2-3-11(16)13(18)19/h5-7,11,15H,2-4H2,1H3,(H,18,19)
InChIKeyPGOZVWGEPABGRX-UHFFFAOYSA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137360
1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 58290314
1-[(3,5-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61189559
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
methyl 1-(3,5-difluorobenzoyl)piperidine-2-carboxylate
CID 115280018
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355631
methyl 1-(3-fluoro-5-propan-2-ylbenzoyl)pyrrolidine-2-carboxylate
CID 58290712
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 78925672

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid (CID 123366521) is 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid is CNc1cc(F)cc(C(=O)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PGOZVWGEPABGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-15-10-6-8(5-9(14)7-10)12(17)16-4-2-3-11(16)13(18)19/h5-7,11,15H,2-4H2,1H3,(H,18,19).
What are the key properties of 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid?
1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123366521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).