1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H12F3N3O4S — CID 63709256

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1
InChIInChI=1S/C10H12F3N3O4S/c1-15-4-7(14-6-15)21(19,20)16-3-2-9(5-16,8(17)18)10(11,12)13/h4,6H,2-3,5H2,1H3,(H,17,18)
InChIKeyZRXFZFWEECAAHH-UHFFFAOYSA-N
MW327.28 g/mol
LogP0.45
Rot. Bonds3

About 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709256) has the molecular formula C10H12F3N3O4S and a molecular weight of 327.28 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709256
Molecular FormulaC10H12F3N3O4S
Molecular Weight327.28 g/mol
Exact Mass327.05
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1
InChIInChI=1S/C10H12F3N3O4S/c1-15-4-7(14-6-15)21(19,20)16-3-2-9(5-16,8(17)18)10(11,12)13/h4,6H,2-3,5H2,1H3,(H,17,18)
InChIKeyZRXFZFWEECAAHH-UHFFFAOYSA-N
XLogP0.45
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(Cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118746552
7-Ethyl-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118746554
2-(1-Methylimidazol-4-yl)sulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118746559
1-(1-Ethylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708901
1-(1-Methylimidazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709999
1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64147791
1-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64154506
(3S,4S)-1-[2-[(1-methylimidazol-4-yl)sulfonylamino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951306
(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120961688
(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120961689
(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120961708
(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120961709

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709256) is 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1cnc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZRXFZFWEECAAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4S/c1-15-4-7(14-6-15)21(19,20)16-3-2-9(5-16,8(17)18)10(11,12)13/h4,6H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).