2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide

C16H22N2O2S — CID 46902744

IUPAC2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1CSC
InChIInChI=1S/C16H22N2O2S/c1-17-15(19)8-14-13(11-21-2)10-18(16(14)20)9-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,17,19)/t13-,14-/m1/s1
InChIKeyWAWNOYDHTSXMOO-ZIAGYGMSSA-N
MW306.43 g/mol
LogP1.76
Rot. Bonds6

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

2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide (PubChem CID 46902744) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
PubChem CID46902744
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1CSC
InChIInChI=1S/C16H22N2O2S/c1-17-15(19)8-14-13(11-21-2)10-18(16(14)20)9-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,17,19)/t13-,14-/m1/s1
InChIKeyWAWNOYDHTSXMOO-ZIAGYGMSSA-N
XLogP1.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide (CID 46902744) is 2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide is CNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1CSC.
What is the InChIKey of 2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is WAWNOYDHTSXMOO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-17-15(19)8-14-13(11-21-2)10-18(16(14)20)9-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,17,19)/t13-,14-/m1/s1.
What are the key properties of 2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 306.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-benzyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 46902744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).