1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid

C18H19FN2O3 — CID 166178934

IUPAC1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESCc1cccc(C(=O)N2CCC(n3cccc3C(=O)O)CC2)c1F
InChIInChI=1S/C18H19FN2O3/c1-12-4-2-5-14(16(12)19)17(22)20-10-7-13(8-11-20)21-9-3-6-15(21)18(23)24/h2-6,9,13H,7-8,10-11H2,1H3,(H,23,24)
InChIKeyYPNJTZIDHLNOHN-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.11
Rot. Bonds3

About 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid

1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid (PubChem CID 166178934) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid
PubChem CID166178934
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESCc1cccc(C(=O)N2CCC(n3cccc3C(=O)O)CC2)c1F
InChIInChI=1S/C18H19FN2O3/c1-12-4-2-5-14(16(12)19)17(22)20-10-7-13(8-11-20)21-9-3-6-15(21)18(23)24/h2-6,9,13H,7-8,10-11H2,1H3,(H,23,24)
InChIKeyYPNJTZIDHLNOHN-UHFFFAOYSA-N
XLogP3.11
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 81481180
5-amino-1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]imidazole-4-carboxamide
CID 122152775
1-(2-fluoro-3-methylbenzoyl)piperidine-4-carbothioamide
CID 81477321
methyl 1-(2-fluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 80719245
[4-(2-fluoro-3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 154833021
(2-fluoro-3-methylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 81481697
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 62715208
[4-(ethylaminomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81477977
(2-fluoro-3-methylphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775406
1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 55103689
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711261

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid (CID 166178934) is 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid is Cc1cccc(C(=O)N2CCC(n3cccc3C(=O)O)CC2)c1F.
What is the InChIKey of 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The InChIKey is YPNJTZIDHLNOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12-4-2-5-14(16(12)19)17(22)20-10-7-13(8-11-20)21-9-3-6-15(21)18(23)24/h2-6,9,13H,7-8,10-11H2,1H3,(H,23,24).
What are the key properties of 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 166178934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).