2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

C17H22N2O2 — CID 116676267

IUPAC2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1cccc(C2CCCN2C(=O)C(C)=C2CNC2)c1
InChIInChI=1S/C17H22N2O2/c1-12(14-10-18-11-14)17(20)19-8-4-7-16(19)13-5-3-6-15(9-13)21-2/h3,5-6,9,16,18H,4,7-8,10-11H2,1-2H3
InChIKeyJQOKAJISFNCTFR-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.28
Rot. Bonds3

About 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 116676267) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID116676267
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1cccc(C2CCCN2C(=O)C(C)=C2CNC2)c1
InChIInChI=1S/C17H22N2O2/c1-12(14-10-18-11-14)17(20)19-8-4-7-16(19)13-5-3-6-15(9-13)21-2/h3,5-6,9,16,18H,4,7-8,10-11H2,1-2H3
InChIKeyJQOKAJISFNCTFR-UHFFFAOYSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119700020
2-(azetidin-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 64610151
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 104913273
[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 95715803
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 52556394
cyclopropyl-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 55526600
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700018
(2-methoxyphenyl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78834014
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one (CID 116676267) is 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one is COc1cccc(C2CCCN2C(=O)C(C)=C2CNC2)c1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is JQOKAJISFNCTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12(14-10-18-11-14)17(20)19-8-4-7-16(19)13-5-3-6-15(9-13)21-2/h3,5-6,9,16,18H,4,7-8,10-11H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one?
2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 116676267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).