(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid

C9H13N3O4S — CID 55068563

IUPAC(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C9H13N3O4S/c1-11-5-8(10-6-11)17(15,16)12-4-2-3-7(12)9(13)14/h5-7H,2-4H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyFOSJWDDGBOUUTE-ZETCQYMHSA-N
MW259.29 g/mol
LogP-0.34
Rot. Bonds3

About (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 55068563) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID55068563
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C9H13N3O4S/c1-11-5-8(10-6-11)17(15,16)12-4-2-3-7(12)9(13)14/h5-7H,2-4H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyFOSJWDDGBOUUTE-ZETCQYMHSA-N
XLogP-0.34
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid (CID 55068563) is (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid is Cn1cnc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is FOSJWDDGBOUUTE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-11-5-8(10-6-11)17(15,16)12-4-2-3-7(12)9(13)14/h5-7H,2-4H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55068563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).