propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate

C17H21NO4S — CID 168666331

IUPACpropan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1
InChIInChI=1S/C17H21NO4S/c1-11(2)22-17(21)14-4-6-15(7-5-14)18-9-13(8-16(18)20)10-23-12(3)19/h4-7,11,13H,8-10H2,1-3H3
InChIKeySKUZSTSHXKXUQY-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.88
Rot. Bonds5

About propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate

propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 168666331) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID168666331
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namepropan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1
InChIInChI=1S/C17H21NO4S/c1-11(2)22-17(21)14-4-6-15(7-5-14)18-9-13(8-16(18)20)10-23-12(3)19/h4-7,11,13H,8-10H2,1-3H3
InChIKeySKUZSTSHXKXUQY-UHFFFAOYSA-N
XLogP2.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.88
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-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666450
S-[[1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668263
5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 50888665
propan-2-yl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168683979
S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666968
S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666189
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 168666331) is propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate is CC(=O)SCC1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1.
What is the InChIKey of propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is SKUZSTSHXKXUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-11(2)22-17(21)14-4-6-15(7-5-14)18-9-13(8-16(18)20)10-23-12(3)19/h4-7,11,13H,8-10H2,1-3H3.
What are the key properties of propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 335.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168666331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).