3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid

C16H19NO4S — CID 43826968

IUPAC3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1cc(C)c(N2C(=O)CC(SCCC(=O)O)C2=O)c(C)c1
InChIInChI=1S/C16H19NO4S/c1-9-6-10(2)15(11(3)7-9)17-13(18)8-12(16(17)21)22-5-4-14(19)20/h6-7,12H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyUJTLHVNUGPJNJX-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.45
Rot. Bonds5

About 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid

3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43826968) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43826968
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1cc(C)c(N2C(=O)CC(SCCC(=O)O)C2=O)c(C)c1
InChIInChI=1S/C16H19NO4S/c1-9-6-10(2)15(11(3)7-9)17-13(18)8-12(16(17)21)22-5-4-14(19)20/h6-7,12H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyUJTLHVNUGPJNJX-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl ethanethioate
CID 2732355
CID 2826089
CID 2826089
2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)-3-(p-tolyl)thiazolidin-5-yl]acetic acid
CID 6479429
Cambridge id 5669868
CID 2860197
Cambridge id 6168266
CID 2888961
2-[2,5-Dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid
CID 67022322
2-[1-[2,4-Bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid
CID 87239727
[2,5-Dioxo-1-(m-tolyl)-3-pyrrolidinylthio]acetic acid
CID 541641
3-Butylthio-1-(4-methylphenyl)azolidine-2,5-dione
CID 19578434
(3S)-1-(2-tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione
CID 135015162
1-(2-Tert-butylphenyl)-3-(tert-butylsulfanylmethyl)pyrrolidine-2,5-dione
CID 135015164
3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 27150977

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid (CID 43826968) is 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid is Cc1cc(C)c(N2C(=O)CC(SCCC(=O)O)C2=O)c(C)c1.
What is the InChIKey of 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is UJTLHVNUGPJNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-9-6-10(2)15(11(3)7-9)17-13(18)8-12(16(17)21)22-5-4-14(19)20/h6-7,12H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid?
3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 321.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43826968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).