(2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid

C14H16N2O6 — CID 164512847

IUPAC(2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid
SMILESO=C(O)C1=CC(/C=C/N2CCC[C@H]2C(=O)O)=C[C@@H](C(=O)O)N1
InChIInChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-7,9,11,15H,1-2,4H2,(H,17,18)(H,19,20)(H,21,22)/b5-3+/t9-,11-/m0/s1
InChIKeyRXTPDARCEHEJSE-JAQYDWNVSA-N
MW308.29 g/mol
LogP0.00
Rot. Bonds5

About (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid

(2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid (PubChem CID 164512847) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid
PubChem CID164512847
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid
SMILESO=C(O)C1=CC(/C=C/N2CCC[C@H]2C(=O)O)=C[C@@H](C(=O)O)N1
InChIInChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-7,9,11,15H,1-2,4H2,(H,17,18)(H,19,20)(H,21,22)/b5-3+/t9-,11-/m0/s1
InChIKeyRXTPDARCEHEJSE-JAQYDWNVSA-N
XLogP0.00
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid?
The IUPAC name of (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid (CID 164512847) is (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid.
What is the SMILES notation for (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid?
The canonical SMILES for (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid is O=C(O)C1=CC(/C=C/N2CCC[C@H]2C(=O)O)=C[C@@H](C(=O)O)N1.
What is the InChIKey of (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid?
The InChIKey is RXTPDARCEHEJSE-JAQYDWNVSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-7,9,11,15H,1-2,4H2,(H,17,18)(H,19,20)(H,21,22)/b5-3+/t9-,11-/m0/s1.
What are the key properties of (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid?
(2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 0.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-2-[(2S)-2-carboxypyrrolidin-1-yl]ethenyl]-1,2-dihydropyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 164512847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).