(2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid

C7H9NO4 — CID 68624767

IUPAC(2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC=CCN1C(=O)O
InChIInChI=1S/C7H9NO4/c9-6(10)5-3-1-2-4-8(5)7(11)12/h1-2,5H,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyMZDSEBNEUFQROA-YFKPBYRVSA-N
MW171.15 g/mol
LogP0.38
Rot. Bonds1

About (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid

(2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid (PubChem CID 68624767) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid
PubChem CID68624767
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC=CCN1C(=O)O
InChIInChI=1S/C7H9NO4/c9-6(10)5-3-1-2-4-8(5)7(11)12/h1-2,5H,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyMZDSEBNEUFQROA-YFKPBYRVSA-N
XLogP0.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid?
The IUPAC name of (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid (CID 68624767) is (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid?
The canonical SMILES for (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid is O=C(O)[C@@H]1CC=CCN1C(=O)O.
What is the InChIKey of (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid?
The InChIKey is MZDSEBNEUFQROA-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9NO4/c9-6(10)5-3-1-2-4-8(5)7(11)12/h1-2,5H,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid?
(2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid has a molecular weight of 171.15 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,6-dihydro-2H-pyridine-1,2-dicarboxylic acid is sourced from PubChem (CID 68624767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).