2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid

C15H17NO5S — CID 168704416

IUPAC2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid
SMILESCOc1cccc(C(C(=O)O)N2CC(SC(C)=O)CC2=O)c1
InChIInChI=1S/C15H17NO5S/c1-9(17)22-12-7-13(18)16(8-12)14(15(19)20)10-4-3-5-11(6-10)21-2/h3-6,12,14H,7-8H2,1-2H3,(H,19,20)
InChIKeyWMFWYMRFWMRVCD-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.70
Rot. Bonds5

About 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid

2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid (PubChem CID 168704416) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid
PubChem CID168704416
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid
SMILESCOc1cccc(C(C(=O)O)N2CC(SC(C)=O)CC2=O)c1
InChIInChI=1S/C15H17NO5S/c1-9(17)22-12-7-13(18)16(8-12)14(15(19)20)10-4-3-5-11(6-10)21-2/h3-6,12,14H,7-8H2,1-2H3,(H,19,20)
InChIKeyWMFWYMRFWMRVCD-UHFFFAOYSA-N
XLogP1.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]acetic acid
CID 168680334
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704309
S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705313
S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704367
S-[5-oxo-1-(1-pyridin-3-ylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704368
2-(4-amino-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168698845
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 168704262

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid?
The IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid (CID 168704416) is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid is COc1cccc(C(C(=O)O)N2CC(SC(C)=O)CC2=O)c1.
What is the InChIKey of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid?
The InChIKey is WMFWYMRFWMRVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-9(17)22-12-7-13(18)16(8-12)14(15(19)20)10-4-3-5-11(6-10)21-2/h3-6,12,14H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid?
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid has a molecular weight of 323.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid is sourced from PubChem (CID 168704416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).