(2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid

C13H17N3O4 — CID 134494744

IUPAC(2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid
SMILESCc1cnc(N2CCN(C(=O)O)[C@H](C(=O)O)C2)c(C)c1
InChIInChI=1S/C13H17N3O4/c1-8-5-9(2)11(14-6-8)15-3-4-16(13(19)20)10(7-15)12(17)18/h5-6,10H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeySFMDYBAMNJVVGW-JTQLQIEISA-N
MW279.30 g/mol
LogP0.95
Rot. Bonds2

About (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid

(2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid (PubChem CID 134494744) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid
PubChem CID134494744
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid
SMILESCc1cnc(N2CCN(C(=O)O)[C@H](C(=O)O)C2)c(C)c1
InChIInChI=1S/C13H17N3O4/c1-8-5-9(2)11(14-6-8)15-3-4-16(13(19)20)10(7-15)12(17)18/h5-6,10H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeySFMDYBAMNJVVGW-JTQLQIEISA-N
XLogP0.95
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic 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 (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid?
The IUPAC name of (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid (CID 134494744) is (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid?
The canonical SMILES for (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid is Cc1cnc(N2CCN(C(=O)O)[C@H](C(=O)O)C2)c(C)c1.
What is the InChIKey of (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid?
The InChIKey is SFMDYBAMNJVVGW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-5-9(2)11(14-6-8)15-3-4-16(13(19)20)10(7-15)12(17)18/h5-6,10H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid?
(2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid is sourced from PubChem (CID 134494744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).