5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid

C14H20N2O6S — CID 70741309

IUPAC5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCCC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)O)n2C)C[C@H]1C(=O)O
InChIInChI=1S/C14H20N2O6S/c1-3-4-9-7-16(8-10(9)13(17)18)23(21,22)12-6-5-11(14(19)20)15(12)2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyHBDGVRVKQJICQA-NXEZZACHSA-N
MW344.39 g/mol
LogP0.84
Rot. Bonds6

About 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid

5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid (PubChem CID 70741309) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
PubChem CID70741309
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
SMILESCCC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)O)n2C)C[C@H]1C(=O)O
InChIInChI=1S/C14H20N2O6S/c1-3-4-9-7-16(8-10(9)13(17)18)23(21,22)12-6-5-11(14(19)20)15(12)2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyHBDGVRVKQJICQA-NXEZZACHSA-N
XLogP0.84
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid (CID 70741309) is 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid is CCC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)O)n2C)C[C@H]1C(=O)O.
What is the InChIKey of 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid?
The InChIKey is HBDGVRVKQJICQA-NXEZZACHSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-3-4-9-7-16(8-10(9)13(17)18)23(21,22)12-6-5-11(14(19)20)15(12)2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1.
What are the key properties of 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid?
5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 70741309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).