2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid

C16H19NO4S — CID 168666029

IUPAC2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
SMILESCC(=O)SCC1CC(=O)N(C(C(=O)O)c2ccccc2C)C1
InChIInChI=1S/C16H19NO4S/c1-10-5-3-4-6-13(10)15(16(20)21)17-8-12(7-14(17)19)9-22-11(2)18/h3-6,12,15H,7-9H2,1-2H3,(H,20,21)
InChIKeyBKXKLJCMHBLQSW-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.25
Rot. Bonds5

About 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid (PubChem CID 168666029) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
PubChem CID168666029
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
SMILESCC(=O)SCC1CC(=O)N(C(C(=O)O)c2ccccc2C)C1
InChIInChI=1S/C16H19NO4S/c1-10-5-3-4-6-13(10)15(16(20)21)17-8-12(7-14(17)19)9-22-11(2)18/h3-6,12,15H,7-9H2,1-2H3,(H,20,21)
InChIKeyBKXKLJCMHBLQSW-UHFFFAOYSA-N
XLogP2.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168658891
2-(4-chloro-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168687004
S-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665932
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168683679
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666024
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168695785
2-(2-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661735
(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 168666168
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
CID 168506795
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid (CID 168666029) is 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid is CC(=O)SCC1CC(=O)N(C(C(=O)O)c2ccccc2C)C1.
What is the InChIKey of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid?
The InChIKey is BKXKLJCMHBLQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-10-5-3-4-6-13(10)15(16(20)21)17-8-12(7-14(17)19)9-22-11(2)18/h3-6,12,15H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid?
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid has a molecular weight of 321.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 168666029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).