2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine

C20H28N2O7 — CID 46238621

IUPAC2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine
SMILESC(=C/[C@H]1CCNC1)\c1cncc(OC2CCOCC2)c1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H22N2O2.C4H6O5/c1(13-3-6-17-10-13)2-14-9-16(12-18-11-14)20-15-4-7-19-8-5-15;5-2(4(8)9)1-3(6)7/h1-2,9,11-13,15,17H,3-8,10H2;2,5H,1H2,(H,6,7)(H,8,9)/b2-1+;/t13-;/m0./s1
InChIKeyUBIIBKJPYSAHHF-RRVIAKDDSA-N
MW408.45 g/mol
LogP1.17
Rot. Bonds7

About 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine

2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine (PubChem CID 46238621) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine
PubChem CID46238621
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine
SMILESC(=C/[C@H]1CCNC1)\c1cncc(OC2CCOCC2)c1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H22N2O2.C4H6O5/c1(13-3-6-17-10-13)2-14-9-16(12-18-11-14)20-15-4-7-19-8-5-15;5-2(4(8)9)1-3(6)7/h1-2,9,11-13,15,17H,3-8,10H2;2,5H,1H2,(H,6,7)(H,8,9)/b2-1+;/t13-;/m0./s1
InChIKeyUBIIBKJPYSAHHF-RRVIAKDDSA-N
XLogP1.17
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine?
The IUPAC name of 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine (CID 46238621) is 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine.
What is the SMILES notation for 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine?
The canonical SMILES for 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine is C(=C/[C@H]1CCNC1)\c1cncc(OC2CCOCC2)c1.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine?
The InChIKey is UBIIBKJPYSAHHF-RRVIAKDDSA-N. The full InChI is InChI=1S/C16H22N2O2.C4H6O5/c1(13-3-6-17-10-13)2-14-9-16(12-18-11-14)20-15-4-7-19-8-5-15;5-2(4(8)9)1-3(6)7/h1-2,9,11-13,15,17H,3-8,10H2;2,5H,1H2,(H,6,7)(H,8,9)/b2-1+;/t13-;/m0./s1.
What are the key properties of 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine?
2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine has a molecular weight of 408.45 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;3-(oxan-4-yloxy)-5-[(E)-2-[(3R)-pyrrolidin-3-yl]ethenyl]pyridine is sourced from PubChem (CID 46238621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).