2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid

C11H15NO4S — CID 168704231

IUPAC2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C11H15NO4S/c1-3-4-9(11(15)16)12-6-8(5-10(12)14)17-7(2)13/h3,8-9H,1,4-6H2,2H3,(H,15,16)
InChIKeyMRXOPKQGBYPKBC-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.90
Rot. Bonds5

About 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid

2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid (PubChem CID 168704231) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
PubChem CID168704231
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C11H15NO4S/c1-3-4-9(11(15)16)12-6-8(5-10(12)14)17-7(2)13/h3,8-9H,1,4-6H2,2H3,(H,15,16)
InChIKeyMRXOPKQGBYPKBC-UHFFFAOYSA-N
XLogP0.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 168704554
(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168683478
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 168704262
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168704238
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168704574
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168704256
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168713067
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-(3-cyanophenyl)propanoic acid
CID 168704579
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4,4-dimethylpentanoic acid
CID 168704236
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid (CID 168704231) is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid.
What is the SMILES notation for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The canonical SMILES for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid is C=CCC(C(=O)O)N1CC(SC(C)=O)CC1=O.
What is the InChIKey of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
The InChIKey is MRXOPKQGBYPKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-4-9(11(15)16)12-6-8(5-10(12)14)17-7(2)13/h3,8-9H,1,4-6H2,2H3,(H,15,16).
What are the key properties of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid?
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid is sourced from PubChem (CID 168704231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).