1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride

C12H21ClN2O — CID 167986073

IUPAC1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride
SMILESC=CC(=O)N1CC(N2CCCC2)CC1C.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-3-12(15)14-9-11(8-10(14)2)13-6-4-5-7-13;/h3,10-11H,1,4-9H2,2H3;1H
InChIKeyJZDBGYBRYZPKMR-UHFFFAOYSA-N
MW244.77 g/mol
LogP1.68
Rot. Bonds2

About 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride

1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride (PubChem CID 167986073) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride
PubChem CID167986073
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride
SMILESC=CC(=O)N1CC(N2CCCC2)CC1C.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-3-12(15)14-9-11(8-10(14)2)13-6-4-5-7-13;/h3,10-11H,1,4-9H2,2H3;1H
InChIKeyJZDBGYBRYZPKMR-UHFFFAOYSA-N
XLogP1.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-methyl-4-piperidin-1-ylpyrrolidine-1-carboxylic acid
CID 57115801
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 176827739
1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 167185838
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
CID 161369093
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one
CID 78992321
1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 177022778
1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 138539008
1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 154991904
(2S)-1-[(2R,4R)-2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 124881844
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-en-1-one
CID 130729741
CID 157325729
CID 157325729

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride (CID 167986073) is 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride is C=CC(=O)N1CC(N2CCCC2)CC1C.Cl.
What is the InChIKey of 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is JZDBGYBRYZPKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.ClH/c1-3-12(15)14-9-11(8-10(14)2)13-6-4-5-7-13;/h3,10-11H,1,4-9H2,2H3;1H.
What are the key properties of 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride?
1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 244.77 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 167986073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).