[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate

C22H25NO5S — CID 8840927

IUPAC[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)COC(=O)c2ccccc2SC)c1
InChIInChI=1S/C22H25NO5S/c1-26-15-10-11-19(27-2)17(13-15)18-8-6-12-23(18)21(24)14-28-22(25)16-7-4-5-9-20(16)29-3/h4-5,7,9-11,13,18H,6,8,12,14H2,1-3H3/t18-/m1/s1
InChIKeyWHXZBEFCZFZHOB-GOSISDBHSA-N
MW415.51 g/mol
LogP3.95
Rot. Bonds7

About [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8840927) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8840927
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)COC(=O)c2ccccc2SC)c1
InChIInChI=1S/C22H25NO5S/c1-26-15-10-11-19(27-2)17(13-15)18-8-6-12-23(18)21(24)14-28-22(25)16-7-4-5-9-20(16)29-3/h4-5,7,9-11,13,18H,6,8,12,14H2,1-3H3/t18-/m1/s1
InChIKeyWHXZBEFCZFZHOB-GOSISDBHSA-N
XLogP3.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013679
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199739
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201296
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
[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
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847124
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847120
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-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410542
3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9333293

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8840927) is [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate is COc1ccc(OC)c([C@H]2CCCN2C(=O)COC(=O)c2ccccc2SC)c1.
What is the InChIKey of [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is WHXZBEFCZFZHOB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-26-15-10-11-19(27-2)17(13-15)18-8-6-12-23(18)21(24)14-28-22(25)16-7-4-5-9-20(16)29-3/h4-5,7,9-11,13,18H,6,8,12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 415.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8840927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).