(3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H18F3N3O4S — CID 122103471

IUPAC(3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1C
InChIInChI=1S/C13H18F3N3O4S/c1-7(2)11-17-10(6-18(11)3)24(22,23)19-4-8(12(20)21)9(5-19)13(14,15)16/h6-9H,4-5H2,1-3H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyVXKHPCQZLFXIHZ-RKDXNWHRSA-N
MW369.37 g/mol
LogP1.43
Rot. Bonds4

About (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122103471) has the molecular formula C13H18F3N3O4S and a molecular weight of 369.37 g/mol. Its IUPAC name is (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122103471
Molecular FormulaC13H18F3N3O4S
Molecular Weight369.37 g/mol
Exact Mass369.10
IUPAC Name(3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1C
InChIInChI=1S/C13H18F3N3O4S/c1-7(2)11-17-10(6-18(11)3)24(22,23)19-4-8(12(20)21)9(5-19)13(14,15)16/h6-9H,4-5H2,1-3H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyVXKHPCQZLFXIHZ-RKDXNWHRSA-N
XLogP1.43
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,2-dimethyl-1H-imidazole-4-sulfonyl)piperidine-4-carboxylic acid
CID 44122016
2-(1-Methylimidazol-2-yl)butanoic acid;trifluoromethanesulfonamide
CID 174738779
1-(1-Methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709256
1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64147791
(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
(3S,4S)-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817279
(3S,4S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121832208
1-(1-Ethyl-2-methylimidazol-4-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
CID 136543097

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122103471) is (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)c1nc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1C.
What is the InChIKey of (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VXKHPCQZLFXIHZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H18F3N3O4S/c1-7(2)11-17-10(6-18(11)3)24(22,23)19-4-8(12(20)21)9(5-19)13(14,15)16/h6-9H,4-5H2,1-3H3,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 369.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).