oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one

C15H22N2O5 — CID 21127588

IUPACoxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C(O)C(=O)O.O=C1CCCN1CC#CCN1CCCCC1
InChIInChI=1S/C13H20N2O.C2H2O4/c16-13-7-6-12-15(13)11-5-4-10-14-8-2-1-3-9-14;3-1(4)2(5)6/h1-3,6-12H2;(H,3,4)(H,5,6)
InChIKeyJSHFJOZARPRIDA-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.25
Rot. Bonds2

About oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one

oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 21127588) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Nameoxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID21127588
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Nameoxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C(O)C(=O)O.O=C1CCCN1CC#CCN1CCCCC1
InChIInChI=1S/C13H20N2O.C2H2O4/c16-13-7-6-12-15(13)11-5-4-10-14-8-2-1-3-9-14;3-1(4)2(5)6/h1-3,6-12H2;(H,3,4)(H,5,6)
InChIKeyJSHFJOZARPRIDA-UHFFFAOYSA-N
XLogP0.25
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 21127588) is oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one is O=C(O)C(=O)O.O=C1CCCN1CC#CCN1CCCCC1.
What is the InChIKey of oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is JSHFJOZARPRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.C2H2O4/c16-13-7-6-12-15(13)11-5-4-10-14-8-2-1-3-9-14;3-1(4)2(5)6/h1-3,6-12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one has a molecular weight of 310.35 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 21127588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).