2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide

C21H24N2O3S — CID 46902737

IUPAC2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
SMILESCOc1ccc(N2C[C@H](CSC)[C@@H](CC(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H24N2O3S/c1-26-18-10-8-17(9-11-18)23-13-15(14-27-2)19(21(23)25)12-20(24)22-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,22,24)/t15-,19-/m1/s1
InChIKeyQEOVPYFLYJVFPJ-DNVCBOLYSA-N
MW384.50 g/mol
LogP3.67
Rot. Bonds7

About 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide

2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide (PubChem CID 46902737) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
PubChem CID46902737
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide
SMILESCOc1ccc(N2C[C@H](CSC)[C@@H](CC(=O)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H24N2O3S/c1-26-18-10-8-17(9-11-18)23-13-15(14-27-2)19(21(23)25)12-20(24)22-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,22,24)/t15-,19-/m1/s1
InChIKeyQEOVPYFLYJVFPJ-DNVCBOLYSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide (CID 46902737) is 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide is COc1ccc(N2C[C@H](CSC)[C@@H](CC(=O)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
The InChIKey is QEOVPYFLYJVFPJ-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-26-18-10-8-17(9-11-18)23-13-15(14-27-2)19(21(23)25)12-20(24)22-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,22,24)/t15-,19-/m1/s1.
What are the key properties of 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide?
2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide has a molecular weight of 384.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-(4-methoxyphenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 46902737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).