3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

C21H22N2O4 — CID 9333293

IUPAC3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cccc(C#N)c2)c1
InChIInChI=1S/C21H22N2O4/c1-25-16-8-9-20(26-2)18(12-16)19-7-4-10-23(19)21(24)14-27-17-6-3-5-15(11-17)13-22/h3,5-6,8-9,11-12,19H,4,7,10,14H2,1-2H3/t19-/m1/s1
InChIKeyUYPUSSLKCKDSEQ-LJQANCHMSA-N
MW366.42 g/mol
LogP3.32
Rot. Bonds6

About 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 9333293) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID9333293
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cccc(C#N)c2)c1
InChIInChI=1S/C21H22N2O4/c1-25-16-8-9-20(26-2)18(12-16)19-7-4-10-23(19)21(24)14-27-17-6-3-5-15(11-17)13-22/h3,5-6,8-9,11-12,19H,4,7,10,14H2,1-2H3/t19-/m1/s1
InChIKeyUYPUSSLKCKDSEQ-LJQANCHMSA-N
XLogP3.32
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 18147688
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492463
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
7-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 26817511
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 9194213
methyl 3-bromo-4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzoate
CID 55562063
3-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzonitrile
CID 51286920

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (CID 9333293) is 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is UYPUSSLKCKDSEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-16-8-9-20(26-2)18(12-16)19-7-4-10-23(19)21(24)14-27-17-6-3-5-15(11-17)13-22/h3,5-6,8-9,11-12,19H,4,7,10,14H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 366.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 9333293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).