1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

C24H36N4O2 — CID 23179439

IUPAC1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCN1CCCC1.O=C1CCCN1CC#CCN1CCCC1
InChIInChI=1S/2C12H18N2O/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h2*1-2,5-11H2
InChIKeyJVPVEAZJBAQNRB-UHFFFAOYSA-N
MW412.58 g/mol
LogP1.42
Rot. Bonds4

About 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 23179439) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID23179439
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCN1CCCC1.O=C1CCCN1CC#CCN1CCCC1
InChIInChI=1S/2C12H18N2O/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h2*1-2,5-11H2
InChIKeyJVPVEAZJBAQNRB-UHFFFAOYSA-N
XLogP1.42
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one
CID 21390529
1-prop-2-ynylazocan-2-one
CID 61344680
1-[4-(1-methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
CID 45266323
1-[4-(3,5-dimethylimidazol-3-ium-1-yl)but-2-ynyl]pyrrolidin-2-one iodide
CID 15065587
1-[3-[(2S)-pyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one
CID 14756510
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]pyrrolidin-2-one
CID 122242070
1-(3-pyridin-2-ylprop-2-ynyl)pyrrolidin-2-one
CID 122242026
1-(fluoromethyl)pyrrolidin-2-one;dihydrochloride
CID 141325975
1-[(2-oxopyrrolidin-1-yl)methoxymethyl]pyrrolidin-2-one
CID 56986505
2-hydroxy-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 66167247
oxalate;1-[(2R)-5-pyrrolidin-1-ylpent-3-yn-2-yl]pyrrolidin-2-one
CID 21154029

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 23179439) is 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is O=C1CCCN1CC#CCN1CCCC1.O=C1CCCN1CC#CCN1CCCC1.
What is the InChIKey of 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is JVPVEAZJBAQNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h2*1-2,5-11H2.
What are the key properties of 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one has a molecular weight of 412.58 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 23179439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).