3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid

C13H15FN2O3 — CID 63189730

IUPAC3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCN1CCC(C(=O)Nc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H15FN2O3/c1-16-5-4-9(7-16)12(17)15-11-3-2-8(13(18)19)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyFOOWXAPMGCQWEP-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.41
Rot. Bonds3

About 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid

3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 63189730) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID63189730
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCN1CCC(C(=O)Nc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H15FN2O3/c1-16-5-4-9(7-16)12(17)15-11-3-2-8(13(18)19)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyFOOWXAPMGCQWEP-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319
5-iodo-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63110712
3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597823
(3R)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338002
(3S)-1-methyl-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 95338001
N-(2-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 110858756
3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779420
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871800
methyl 5-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 60921850
1-(4-chlorobenzoyl)-N-(4-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 134062571

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid (CID 63189730) is 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid is CN1CCC(C(=O)Nc2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is FOOWXAPMGCQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-16-5-4-9(7-16)12(17)15-11-3-2-8(13(18)19)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 266.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63189730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).