2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid

C12H17NO10S — CID 174449899

IUPAC2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid
SMILESCS(=O)(=O)N1CC(C(C(=O)O)C(=O)O)CCC1C(C(=O)O)C(=O)O
InChIInChI=1S/C12H17NO10S/c1-24(22,23)13-4-5(7(9(14)15)10(16)17)2-3-6(13)8(11(18)19)12(20)21/h5-8H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyDQEVSGZPBKZLFF-UHFFFAOYSA-N
MW367.33 g/mol
LogP-1.40
Rot. Bonds7

About 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid

2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid (PubChem CID 174449899) has the molecular formula C12H17NO10S and a molecular weight of 367.33 g/mol. Its IUPAC name is 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid.

Molecular Properties

Compound Name2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid
PubChem CID174449899
Molecular FormulaC12H17NO10S
Molecular Weight367.33 g/mol
Exact Mass367.06
IUPAC Name2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid
SMILESCS(=O)(=O)N1CC(C(C(=O)O)C(=O)O)CCC1C(C(=O)O)C(=O)O
InChIInChI=1S/C12H17NO10S/c1-24(22,23)13-4-5(7(9(14)15)10(16)17)2-3-6(13)8(11(18)19)12(20)21/h5-8H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyDQEVSGZPBKZLFF-UHFFFAOYSA-N
XLogP-1.40
TPSA186.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic 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 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid?
The IUPAC name of 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid (CID 174449899) is 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid.
What is the SMILES notation for 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid?
The canonical SMILES for 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid is CS(=O)(=O)N1CC(C(C(=O)O)C(=O)O)CCC1C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid?
The InChIKey is DQEVSGZPBKZLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO10S/c1-24(22,23)13-4-5(7(9(14)15)10(16)17)2-3-6(13)8(11(18)19)12(20)21/h5-8H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid?
2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid has a molecular weight of 367.33 g/mol, XLogP of -1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dicarboxymethyl)-1-methylsulfonylpiperidin-3-yl]propanedioic acid is sourced from PubChem (CID 174449899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).