methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate

C15H16BrNO4S — CID 168666692

IUPACmethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)c(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C15H16BrNO4S/c1-9(18)22-8-10-5-14(19)17(7-10)13-6-11(15(20)21-2)3-4-12(13)16/h3-4,6,10H,5,7-8H2,1-2H3
InChIKeyKGEJOVITAMXUOL-UHFFFAOYSA-N
MW386.27 g/mol
LogP2.87
Rot. Bonds4

About methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate

methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate (PubChem CID 168666692) has the molecular formula C15H16BrNO4S and a molecular weight of 386.27 g/mol. Its IUPAC name is methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
PubChem CID168666692
Molecular FormulaC15H16BrNO4S
Molecular Weight386.27 g/mol
Exact Mass385.00
IUPAC Namemethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)c(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C15H16BrNO4S/c1-9(18)22-8-10-5-14(19)17(7-10)13-6-11(15(20)21-2)3-4-12(13)16/h3-4,6,10H,5,7-8H2,1-2H3
InChIKeyKGEJOVITAMXUOL-UHFFFAOYSA-N
XLogP2.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
CID 168666675
S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168666755
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168668287
1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507050

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate?
The IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate (CID 168666692) is methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate.
What is the SMILES notation for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate?
The canonical SMILES for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate is COC(=O)c1ccc(Br)c(N2CC(CSC(C)=O)CC2=O)c1.
What is the InChIKey of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate?
The InChIKey is KGEJOVITAMXUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4S/c1-9(18)22-8-10-5-14(19)17(7-10)13-6-11(15(20)21-2)3-4-12(13)16/h3-4,6,10H,5,7-8H2,1-2H3.
What are the key properties of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate?
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate has a molecular weight of 386.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate is sourced from PubChem (CID 168666692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).