1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one

C12H18N2O — CID 3086902

IUPAC1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CC#CCN1CCC1
InChIInChI=1S/C12H18N2O/c1-11-5-6-12(15)14(11)10-3-2-7-13-8-4-9-13/h11H,4-10H2,1H3
InChIKeyRMHKTTNQONQQRB-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.71
Rot. Bonds2

About 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one

1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one (PubChem CID 3086902) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one
PubChem CID3086902
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CC#CCN1CCC1
InChIInChI=1S/C12H18N2O/c1-11-5-6-12(15)14(11)10-3-2-7-13-8-4-9-13/h11H,4-10H2,1H3
InChIKeyRMHKTTNQONQQRB-UHFFFAOYSA-N
XLogP0.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Pyrrolidinone, 1-(4-(dimethylamino)-2-butynyl)-5-methyl-, (+-)-
CID 3055062
2-Butyn-1-aminium, 4-(2-methyl-5-oxo-1-pyrrolidinyl)-N,N,N-trimethyl-, iodide
CID 3088972
2-Pyrrolidinone, 5-methyl-1-(4-(1-pyrrolidinyl)-2-butynyl)-, (+-)-
CID 3055365
N-Ethyl-N,N-dimethyl-4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-yn-1-aminium iodide
CID 3086903
N-(4-((2-Bromoethyl)methylamino)-2-butynyl)-5-methyl-2-pyrrolidone
CID 3081170
2-Pyrrolidinone, 1-(4-(1-azetidinyl)-2-butynyl)-
CID 156578
2-Pyrrolidinone, 5-methyl-1-[4-(1-pyrrolidinyl)-2-butynyl]-, (R)-
CID 3062680
(5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 3062682
Trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium
CID 3088973
1-[5-(Dimethylamino)pent-3-yn-2-yl]pyrrolidin-2-one
CID 12222506
4-Methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)azetidin-2-one
CID 14511182
5-Methyl-1-[4-(1-methylaziridin-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one bromide
CID 44373503

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one (CID 3086902) is 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one is CC1CCC(=O)N1CC#CCN1CCC1.
What is the InChIKey of 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one?
The InChIKey is RMHKTTNQONQQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-11-5-6-12(15)14(11)10-3-2-7-13-8-4-9-13/h11H,4-10H2,1H3.
What are the key properties of 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one?
1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one has a molecular weight of 206.29 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 3086902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).