(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid

C13H16N2O5 — CID 123840785

IUPAC(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid
SMILESCn1ccc([C@H]2CCN(C(=O)O)C[C@H]2C(=O)O)cc1=O
InChIInChI=1S/C13H16N2O5/c1-14-4-2-8(6-11(14)16)9-3-5-15(13(19)20)7-10(9)12(17)18/h2,4,6,9-10H,3,5,7H2,1H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyDORCHDUCZJLDLM-NXEZZACHSA-N
MW280.28 g/mol
LogP0.55
Rot. Bonds2

About (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid

(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid (PubChem CID 123840785) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid
PubChem CID123840785
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid
SMILESCn1ccc([C@H]2CCN(C(=O)O)C[C@H]2C(=O)O)cc1=O
InChIInChI=1S/C13H16N2O5/c1-14-4-2-8(6-11(14)16)9-3-5-15(13(19)20)7-10(9)12(17)18/h2,4,6,9-10H,3,5,7H2,1H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyDORCHDUCZJLDLM-NXEZZACHSA-N
XLogP0.55
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid?
The IUPAC name of (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid (CID 123840785) is (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid?
The canonical SMILES for (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid is Cn1ccc([C@H]2CCN(C(=O)O)C[C@H]2C(=O)O)cc1=O.
What is the InChIKey of (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid?
The InChIKey is DORCHDUCZJLDLM-NXEZZACHSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-14-4-2-8(6-11(14)16)9-3-5-15(13(19)20)7-10(9)12(17)18/h2,4,6,9-10H,3,5,7H2,1H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid?
(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 123840785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).