(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H14F3N3O4S — CID 120961709

IUPAC(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1C
InChIInChI=1S/C11H14F3N3O4S/c1-6-15-9(5-16(6)2)22(20,21)17-3-7(10(18)19)8(4-17)11(12,13)14/h5,7-8H,3-4H2,1-2H3,(H,18,19)/t7-,8-/m1/s1
InChIKeySKHCSZJZGHMDJR-HTQZYQBOSA-N
MW341.31 g/mol
LogP0.61
Rot. Bonds3

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

(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120961709) has the molecular formula C11H14F3N3O4S and a molecular weight of 341.31 g/mol. Its IUPAC name is (3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120961709
Molecular FormulaC11H14F3N3O4S
Molecular Weight341.31 g/mol
Exact Mass341.07
IUPAC Name(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(S(=O)(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1C
InChIInChI=1S/C11H14F3N3O4S/c1-6-15-9(5-16(6)2)22(20,21)17-3-7(10(18)19)8(4-17)11(12,13)14/h5,7-8H,3-4H2,1-2H3,(H,18,19)/t7-,8-/m1/s1
InChIKeySKHCSZJZGHMDJR-HTQZYQBOSA-N
XLogP0.61
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120961709) is (3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(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-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SKHCSZJZGHMDJR-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H14F3N3O4S/c1-6-15-9(5-16(6)2)22(20,21)17-3-7(10(18)19)8(4-17)11(12,13)14/h5,7-8H,3-4H2,1-2H3,(H,18,19)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 341.31 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120961709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).