1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid

C18H19ClN2O3 — CID 119354933

IUPAC1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)C2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-11-8-16(17(22)20-7-6-13(10-20)18(23)24)12(2)21(11)15-5-3-4-14(19)9-15/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,23,24)
InChIKeyIFOKSTHZPXNVDO-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.29
Rot. Bonds3

About 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid

1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354933) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119354933
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)C2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-11-8-16(17(22)20-7-6-13(10-20)18(23)24)12(2)21(11)15-5-3-4-14(19)9-15/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,23,24)
InChIKeyIFOKSTHZPXNVDO-UHFFFAOYSA-N
XLogP3.29
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354818
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 120819968
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
(3R)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124682210
(3R)-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695003
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 110883810
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
1-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354409
1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 120512359

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 119354933) is 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC(C(=O)O)C2)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IFOKSTHZPXNVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11-8-16(17(22)20-7-6-13(10-20)18(23)24)12(2)21(11)15-5-3-4-14(19)9-15/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 346.81 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).