3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid

C11H17N3O4S — CID 55167113

IUPAC3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C11H17N3O4S/c1-3-11(10(15)16)4-5-14(7-11)19(17,18)9-6-13(2)8-12-9/h6,8H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyIVSLABSMUGYMEV-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.30
Rot. Bonds4

About 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid

3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 55167113) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID55167113
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C11H17N3O4S/c1-3-11(10(15)16)4-5-14(7-11)19(17,18)9-6-13(2)8-12-9/h6,8H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyIVSLABSMUGYMEV-UHFFFAOYSA-N
XLogP0.30
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid (CID 55167113) is 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)c2cn(C)cn2)C1.
What is the InChIKey of 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is IVSLABSMUGYMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-11(10(15)16)4-5-14(7-11)19(17,18)9-6-13(2)8-12-9/h6,8H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid?
3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55167113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).