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

C12H12ClF3N2O3 — CID 63709601

IUPAC1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(Cl)cc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H12ClF3N2O3/c1-17-5-7(13)4-8(17)9(19)18-3-2-11(6-18,10(20)21)12(14,15)16/h4-5H,2-3,6H2,1H3,(H,20,21)
InChIKeyWQAZJCAXBDMKDV-UHFFFAOYSA-N
MW324.69 g/mol
LogP2.16
Rot. Bonds2

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

1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709601) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709601
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC Name1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(Cl)cc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H12ClF3N2O3/c1-17-5-7(13)4-8(17)9(19)18-3-2-11(6-18,10(20)21)12(14,15)16/h4-5H,2-3,6H2,1H3,(H,20,21)
InChIKeyWQAZJCAXBDMKDV-UHFFFAOYSA-N
XLogP2.16
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72846848
2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72911973
2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
CID 72839620
(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
CID 97154378
(3S)-1-(4-bromo-1-ethylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 124465724
tert-butyl (3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 164634756
tert-butyl (3S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylate
CID 164636124
1-(Pyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708514
1-(1-Ethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708693
1-(4,5-dichloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709239
1-(4-chloro-1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709413
1-(1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709599

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709601) is 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1cc(Cl)cc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WQAZJCAXBDMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c1-17-5-7(13)4-8(17)9(19)18-3-2-11(6-18,10(20)21)12(14,15)16/h4-5H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.69 g/mol, XLogP of 2.16, 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-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).