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

C12H17ClF3N3O4S — CID 120961688

IUPAC(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C)n1cnc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.Cl
InChIInChI=1S/C12H16F3N3O4S.ClH/c1-7(2)17-5-10(16-6-17)23(21,22)18-3-8(11(19)20)9(4-18)12(13,14)15;/h5-9H,3-4H2,1-2H3,(H,19,20);1H/t8-,9-;/m1./s1
InChIKeyBBWFNFOZDWGMJS-VTLYIQCISA-N
MW391.80 g/mol
LogP1.77
Rot. Bonds4

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

(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120961688) has the molecular formula C12H17ClF3N3O4S and a molecular weight of 391.80 g/mol. Its IUPAC name is (3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120961688
Molecular FormulaC12H17ClF3N3O4S
Molecular Weight391.80 g/mol
Exact Mass391.06
IUPAC Name(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C)n1cnc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.Cl
InChIInChI=1S/C12H16F3N3O4S.ClH/c1-7(2)17-5-10(16-6-17)23(21,22)18-3-8(11(19)20)9(4-18)12(13,14)15;/h5-9H,3-4H2,1-2H3,(H,19,20);1H/t8-,9-;/m1./s1
InChIKeyBBWFNFOZDWGMJS-VTLYIQCISA-N
XLogP1.77
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-Methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709256
1-(1-Propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 75469699
(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97326481
(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97326482
(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
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
(3S,4S)-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103471
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-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120961688) is (3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is CC(C)n1cnc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.Cl.
What is the InChIKey of (3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is BBWFNFOZDWGMJS-VTLYIQCISA-N. The full InChI is InChI=1S/C12H16F3N3O4S.ClH/c1-7(2)17-5-10(16-6-17)23(21,22)18-3-8(11(19)20)9(4-18)12(13,14)15;/h5-9H,3-4H2,1-2H3,(H,19,20);1H/t8-,9-;/m1./s1.
What are the key properties of (3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 391.80 g/mol, XLogP of 1.77, 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-propan-2-ylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120961688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).