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

C14H22N2O3 — CID 71320240

IUPACacetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESCC(=O)O.O=C1CCCN1CC#CCN1CCCC1
InChIInChI=1S/C12H18N2O.C2H4O2/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;1-2(3)4/h1-2,5-11H2;1H3,(H,3,4)
InChIKeyRQWDSGNWEUERIV-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.80
Rot. Bonds2

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

acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 71320240) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Nameacetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID71320240
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameacetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESCC(=O)O.O=C1CCCN1CC#CCN1CCCC1
InChIInChI=1S/C12H18N2O.C2H4O2/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;1-2(3)4/h1-2,5-11H2;1H3,(H,3,4)
InChIKeyRQWDSGNWEUERIV-UHFFFAOYSA-N
XLogP0.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oxotremorine
CID 4630
1-[4-(1-Methylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 44289650
3-Carboxypropionamide, N-methyl-N-[4-(1-pyrrolidinyl)-2-butynyl]-
CID 551031
2-Pyrrolidinone, 1-(4-(1-pyrrolidinyl)butyl)-, ethanedioate (1:1)
CID 199267
2-Pyrrolidinone, 1,1'-(2-butynylene)di-
CID 586262
Oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 21127060
1-Butylpyrrolidin-2-one;1-propylpyrrolidin-2-one
CID 19080527
NMP N-methylpyrrolidone
CID 22057702
1-Ethylpyrrolidin-2-one;1-propylpyrrolidin-2-one
CID 22595138
1-(3-Pyrrolidin-1-ylprop-2-ynyl)pyrrolidin-2-one
CID 57054539
Bis(1-methylpyrrolidin-2-one);hydrate
CID 66610922
Acetic acid;1-ethylpyrrolidin-2-one
CID 69462438

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 71320240) is acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is CC(=O)O.O=C1CCCN1CC#CCN1CCCC1.
What is the InChIKey of acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is RQWDSGNWEUERIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C2H4O2/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;1-2(3)4/h1-2,5-11H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one has a molecular weight of 266.34 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 71320240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).