2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid

C15H19FN2O3 — CID 106318976

IUPAC2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCNC(=O)C1(C)CCN(Cc2ccc(C(=O)O)c(F)c2)C1
InChIInChI=1S/C15H19FN2O3/c1-15(14(21)17-2)5-6-18(9-15)8-10-3-4-11(13(19)20)12(16)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyYVYCSFISFUCCHM-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.48
Rot. Bonds4

About 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid

2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 106318976) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID106318976
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCNC(=O)C1(C)CCN(Cc2ccc(C(=O)O)c(F)c2)C1
InChIInChI=1S/C15H19FN2O3/c1-15(14(21)17-2)5-6-18(9-15)8-10-3-4-11(13(19)20)12(16)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyYVYCSFISFUCCHM-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
1-[[3-(aminomethyl)-5-fluorophenyl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317892
1-[(3-bromo-4-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150971
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 106699430
1-[[4-(hydrazinecarbonyl)phenyl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322065
1-[2-(3,4-difluorophenyl)-2-oxoethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319121
5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 106318975
1-methyl-5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 106318950
1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150947
5-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-3-carboxylic acid
CID 106318966
1-[(3-amino-5-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317866
1-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319161

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid (CID 106318976) is 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid is CNC(=O)C1(C)CCN(Cc2ccc(C(=O)O)c(F)c2)C1.
What is the InChIKey of 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is YVYCSFISFUCCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-15(14(21)17-2)5-6-18(9-15)8-10-3-4-11(13(19)20)12(16)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid?
2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 106318976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).