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

C17H21N3O2 — CID 134400147

IUPAC(3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCOc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1
InChIInChI=1S/C17H21N3O2/c1-22-16-4-2-14(3-5-16)15-10-20(11-15)17(21)8-13-6-7-19(9-13)12-18/h2-5,13,15H,6-11H2,1H3/t13-/m0/s1
InChIKeyORKDWGOHENYQPI-ZDUSSCGKSA-N
MW299.37 g/mol
LogP1.81
Rot. Bonds4

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

(3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (PubChem CID 134400147) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
PubChem CID134400147
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESCOc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1
InChIInChI=1S/C17H21N3O2/c1-22-16-4-2-14(3-5-16)15-10-20(11-15)17(21)8-13-6-7-19(9-13)12-18/h2-5,13,15H,6-11H2,1H3/t13-/m0/s1
InChIKeyORKDWGOHENYQPI-ZDUSSCGKSA-N
XLogP1.81
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 ≤ 51.81
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

2-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
CID 175784477
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
2-cyclopentyl-N-[2-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 95351155
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
CID 110480149
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100848998
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
N-(2-cyclopentylethyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86876553
N-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide
CID 53057839

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile (CID 134400147) is (3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is COc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1.
What is the InChIKey of (3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The InChIKey is ORKDWGOHENYQPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-16-4-2-14(3-5-16)15-10-20(11-15)17(21)8-13-6-7-19(9-13)12-18/h2-5,13,15H,6-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
(3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 134400147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).