5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid

C14H18FNO3 — CID 144942115

IUPAC5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid
SMILESCOc1c(C)c(C(=O)O)cc(F)c1N1CCC(C)C1
InChIInChI=1S/C14H18FNO3/c1-8-4-5-16(7-8)12-11(15)6-10(14(17)18)9(2)13(12)19-3/h6,8H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyYGOPUMOOMLIHMN-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.69
Rot. Bonds3

About 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid

5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid (PubChem CID 144942115) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid
PubChem CID144942115
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid
SMILESCOc1c(C)c(C(=O)O)cc(F)c1N1CCC(C)C1
InChIInChI=1S/C14H18FNO3/c1-8-4-5-16(7-8)12-11(15)6-10(14(17)18)9(2)13(12)19-3/h6,8H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyYGOPUMOOMLIHMN-UHFFFAOYSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-4-hydroxy-2-methoxy-3-methylbenzoic acid
CID 19691011
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
1-cyclopropyl-7,9-difluoro-8-(3-methylpyrrolidin-1-yl)-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 139719077
1-cyclopropyl-7-fluoro-9-methyl-8-(3-methylpiperidin-1-yl)-4-oxoquinolizine-3-carboxylic acid
CID 123768634
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
4-methyl-2-(3-methylpyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 83181005
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
6-methoxy-3-(4-methylpiperidin-1-yl)pyridazine-4-carboxylic acid
CID 117102613
2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid
CID 79695599
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid (CID 144942115) is 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid is COc1c(C)c(C(=O)O)cc(F)c1N1CCC(C)C1.
What is the InChIKey of 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid?
The InChIKey is YGOPUMOOMLIHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-8-4-5-16(7-8)12-11(15)6-10(14(17)18)9(2)13(12)19-3/h6,8H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid?
5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methoxy-2-methyl-4-(3-methylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 144942115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).