1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C17H17ClN2O3 — CID 166258815

IUPAC1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(-n3cccc3)ccc2Cl)C1
InChIInChI=1S/C17H17ClN2O3/c1-17(16(22)23)6-9-20(11-17)15(21)13-10-12(4-5-14(13)18)19-7-2-3-8-19/h2-5,7-8,10H,6,9,11H2,1H3,(H,22,23)
InChIKeyWRMSXTAFPBNXIM-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.07
Rot. Bonds3

About 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 166258815) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID166258815
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc(-n3cccc3)ccc2Cl)C1
InChIInChI=1S/C17H17ClN2O3/c1-17(16(22)23)6-9-20(11-17)15(21)13-10-12(4-5-14(13)18)19-7-2-3-8-19/h2-5,7-8,10H,6,9,11H2,1H3,(H,22,23)
InChIKeyWRMSXTAFPBNXIM-UHFFFAOYSA-N
XLogP3.07
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
1-(2-chloro-5-hydroxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 106500274
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529226
1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 113263393
1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146347
1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257197
1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256786
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258
3-methyl-1-(1-methylindole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256600
(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148601
1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256811

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 166258815) is 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cc(-n3cccc3)ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WRMSXTAFPBNXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-17(16(22)23)6-9-20(11-17)15(21)13-10-12(4-5-14(13)18)19-7-2-3-8-19/h2-5,7-8,10H,6,9,11H2,1H3,(H,22,23).
What are the key properties of 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166258815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).