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

C14H20N2O5 — CID 21127060

IUPACoxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C(O)C(=O)O.O=C1CCCN1CC#CCN1CCCC1
InChIInChI=1S/C12H18N2O.C2H2O4/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3-1(4)2(5)6/h1-2,5-11H2;(H,3,4)(H,5,6)
InChIKeyXHPUYSHUHQVMDA-UHFFFAOYSA-N
MW296.32 g/mol
LogP-0.14
Rot. Bonds2

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

oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 21127060) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Nameoxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID21127060
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nameoxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C(O)C(=O)O.O=C1CCCN1CC#CCN1CCCC1
InChIInChI=1S/C12H18N2O.C2H2O4/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3-1(4)2(5)6/h1-2,5-11H2;(H,3,4)(H,5,6)
InChIKeyXHPUYSHUHQVMDA-UHFFFAOYSA-N
XLogP-0.14
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.14
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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Related Compounds

2-Pyrrolidinone, 1-(4-(1-pyrrolidinyl)butyl)-, ethanedioate (1:1)
CID 199267
2-Pyrrolidinone, 1-(1-methyl-4-(1-pyrrolidinyl)-2-butynyl)-, (R)-, ethanedioate (1:1)
CID 3062679
2-Pyrrolidinone, 1-(1-methyl-4-(1-pyrrolidinyl)-2-butynyl)-, (S)-, ethanedioate (1:1)
CID 3062681
Acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 71320240
1-[3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid
CID 67920568
1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid
CID 67920585
Oxalate;1-(4-pyrrolidin-1-ylbutyl)pyrrolidin-2-one
CID 21126834
Oxalic acid;1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 21127588
oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one
CID 21154029
oxalate;1-[(2S)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one
CID 21154031
1-[4-[3-Iodopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one;oxalic acid
CID 24845639
Bis(1-[4-[ethyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one);oxalic acid
CID 71414116

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 21127060) is oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is O=C(O)C(=O)O.O=C1CCCN1CC#CCN1CCCC1.
What is the InChIKey of oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is XHPUYSHUHQVMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C2H2O4/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3-1(4)2(5)6/h1-2,5-11H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one has a molecular weight of 296.32 g/mol, XLogP of -0.14, 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-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 21127060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).