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

C15H19BrN2O2S — CID 46902747

IUPAC2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1C(=O)N(c2ccc(Br)cc2)C[C@@H]1CSC
InChIInChI=1S/C15H19BrN2O2S/c1-17-14(19)7-13-10(9-21-2)8-18(15(13)20)12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,17,19)/t10-,13-/m1/s1
InChIKeyLGKSESYQJIWNLY-ZWNOBZJWSA-N
MW371.30 g/mol
LogP2.53
Rot. Bonds5

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

2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide (PubChem CID 46902747) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
PubChem CID46902747
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1C(=O)N(c2ccc(Br)cc2)C[C@@H]1CSC
InChIInChI=1S/C15H19BrN2O2S/c1-17-14(19)7-13-10(9-21-2)8-18(15(13)20)12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,17,19)/t10-,13-/m1/s1
InChIKeyLGKSESYQJIWNLY-ZWNOBZJWSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)acetamide
CID 660504
N-(4-Bromo-phenyl)-2-(2,5-dioxo-1-phenethyl-pyrrolidin-3-ylsulfanyl)-acetamide
CID 2852332
1-(4-bromophenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 3116857
N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide
CID 46902768
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495807
2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-methylacetamide
CID 46902954
1-(4-bromophenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 652443
N-(4-bromophenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanamide
CID 4728913
2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]-N-phenylacetamide
CID 46902734
N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 46902763
N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
CID 46902765
2-[(3R,4R)-1-(4-bromophenyl)-4-methyl-2-oxopyrrolidin-3-yl]-N-phenylacetamide
CID 46902882

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide (CID 46902747) is 2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide is CNC(=O)C[C@H]1C(=O)N(c2ccc(Br)cc2)C[C@@H]1CSC.
What is the InChIKey of 2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is LGKSESYQJIWNLY-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-17-14(19)7-13-10(9-21-2)8-18(15(13)20)12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,17,19)/t10-,13-/m1/s1.
What are the key properties of 2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide?
2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 371.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 46902747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).