2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

C17H21N3O2 — CID 175784477

IUPAC2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCOc1ccc(C2CN(C(=O)CC3CCCN3C#N)C2)cc1
InChIInChI=1S/C17H21N3O2/c1-22-16-6-4-13(5-7-16)14-10-20(11-14)17(21)9-15-3-2-8-19(15)12-18/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeyMDLNBRNEDHMZTP-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.96
Rot. Bonds4

About 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile

2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (PubChem CID 175784477) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
PubChem CID175784477
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCOc1ccc(C2CN(C(=O)CC3CCCN3C#N)C2)cc1
InChIInChI=1S/C17H21N3O2/c1-22-16-6-4-13(5-7-16)14-10-20(11-14)17(21)9-15-3-2-8-19(15)12-18/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeyMDLNBRNEDHMZTP-UHFFFAOYSA-N
XLogP1.96
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
CID 134400147
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100848998
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 119313373
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
CID 110480149
2-cyclopentyl-N-[2-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 95351155
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (CID 175784477) is 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is COc1ccc(C2CN(C(=O)CC3CCCN3C#N)C2)cc1.
What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The InChIKey is MDLNBRNEDHMZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-16-6-4-13(5-7-16)14-10-20(11-14)17(21)9-15-3-2-8-19(15)12-18/h4-7,14-15H,2-3,8-11H2,1H3.
What are the key properties of 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 175784477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).