methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate

C14H14N2O6S — CID 168705124

IUPACmethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C14H14N2O6S/c1-8(17)23-10-6-13(18)15(7-10)12-5-9(16(20)21)3-4-11(12)14(19)22-2/h3-5,10H,6-7H2,1-2H3
InChIKeyLCRJJCCEROFIKY-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.77
Rot. Bonds4

About methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate

methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate (PubChem CID 168705124) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
PubChem CID168705124
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Namemethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C14H14N2O6S/c1-8(17)23-10-6-13(18)15(7-10)12-5-9(16(20)21)3-4-11(12)14(19)22-2/h3-5,10H,6-7H2,1-2H3
InChIKeyLCRJJCCEROFIKY-UHFFFAOYSA-N
XLogP1.77
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
CID 168705088
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate
CID 168705111
methyl 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 50904632
methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 6595687

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate?
The IUPAC name of methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate (CID 168705124) is methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate?
The canonical SMILES for methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1N1CC(SC(C)=O)CC1=O.
What is the InChIKey of methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate?
The InChIKey is LCRJJCCEROFIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-8(17)23-10-6-13(18)15(7-10)12-5-9(16(20)21)3-4-11(12)14(19)22-2/h3-5,10H,6-7H2,1-2H3.
What are the key properties of methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate?
methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate has a molecular weight of 338.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate is sourced from PubChem (CID 168705124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).