2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid

C11H15NO4S — CID 81222893

IUPAC2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SC1CC(=O)N(C2CC2)C1=O)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-11(2,10(15)16)17-7-5-8(13)12(9(7)14)6-3-4-6/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyCBZOJOGZLPNSAW-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.87
Rot. Bonds4

About 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid

2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 81222893) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid
PubChem CID81222893
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SC1CC(=O)N(C2CC2)C1=O)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-11(2,10(15)16)17-7-5-8(13)12(9(7)14)6-3-4-6/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyCBZOJOGZLPNSAW-UHFFFAOYSA-N
XLogP0.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid (CID 81222893) is 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid is CC(C)(SC1CC(=O)N(C2CC2)C1=O)C(=O)O.
What is the InChIKey of 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is CBZOJOGZLPNSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-11(2,10(15)16)17-7-5-8(13)12(9(7)14)6-3-4-6/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid?
2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81222893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).