1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C12H15ClN2O3 — CID 63146867

IUPAC1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCn1cc(Cl)cc1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H15ClN2O3/c1-12(11(17)18)3-4-15(7-12)10(16)9-5-8(13)6-14(9)2/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyJIXZQSBSKKINKY-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.62
Rot. Bonds2

About 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146867) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146867
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCn1cc(Cl)cc1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H15ClN2O3/c1-12(11(17)18)3-4-15(7-12)10(16)9-5-8(13)6-14(9)2/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyJIXZQSBSKKINKY-UHFFFAOYSA-N
XLogP1.62
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146174
1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146630
3-methyl-1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146260
(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 97125905
1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 113263393
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146347
3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256327
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146675

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63146867) is 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is Cn1cc(Cl)cc1C(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JIXZQSBSKKINKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-12(11(17)18)3-4-15(7-12)10(16)9-5-8(13)6-14(9)2/h5-6H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 270.72 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).