3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid

C13H15FN2O3 — CID 102779420

IUPAC3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCNC1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O3/c1-7-4-5-15-11(7)12(17)16-10-3-2-8(13(18)19)6-9(10)14/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyZYCNKYNYIWXTHV-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.46
Rot. Bonds3

About 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid

3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid (PubChem CID 102779420) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
PubChem CID102779420
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
SMILESCC1CCNC1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O3/c1-7-4-5-15-11(7)12(17)16-10-3-2-8(13(18)19)6-9(10)14/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyZYCNKYNYIWXTHV-UHFFFAOYSA-N
XLogP1.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067490
5-methyl-2-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102778964
4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067888
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319
N-(4-carbamoyl-2-methylphenyl)-3-methylpyrrolidine-2-carboxamide
CID 102777919
2,4-difluoro-5-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067256
methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102778214
N-(2-bromo-4-chlorophenyl)-3-methylpyrrolidine-2-carboxamide
CID 102779794
3-methyl-N-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxamide
CID 102779633
N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpyrrolidine-2-carboxamide
CID 102777994
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpyrrolidine-2-carboxamide
CID 102779041
3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871800

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid (CID 102779420) is 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid is CC1CCNC1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid?
The InChIKey is ZYCNKYNYIWXTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-7-4-5-15-11(7)12(17)16-10-3-2-8(13(18)19)6-9(10)14/h2-3,6-7,11,15H,4-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid?
3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid has a molecular weight of 266.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 102779420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).