4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid

C12H16N2O5S — CID 82901485

IUPAC4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C12H16N2O5S/c15-9-1-2-10(16)14(9)4-3-11(17)13-5-6-20-7-8(13)12(18)19/h8H,1-7H2,(H,18,19)
InChIKeySTKOZJKZEIPYSI-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.45
Rot. Bonds4

About 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid

4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82901485) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid
PubChem CID82901485
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C12H16N2O5S/c15-9-1-2-10(16)14(9)4-3-11(17)13-5-6-20-7-8(13)12(18)19/h8H,1-7H2,(H,18,19)
InChIKeySTKOZJKZEIPYSI-UHFFFAOYSA-N
XLogP-0.45
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
4-[3-(4-aminophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82904188
4-[2-(2-methoxyethoxy)acetyl]thiomorpholine-3-carboxylic acid
CID 82900985
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-[2-(azetidin-3-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82904022
4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 78980263
4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901281
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356737
1-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 43416050

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid (CID 82901485) is 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)CCN1C(=O)CCC1=O.
What is the InChIKey of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is STKOZJKZEIPYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-9-1-2-10(16)14(9)4-3-11(17)13-5-6-20-7-8(13)12(18)19/h8H,1-7H2,(H,18,19).
What are the key properties of 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid?
4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).