4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid

C12H19NO4 — CID 43437456

IUPAC4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid
SMILESCC(C)C1(C)CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C12H19NO4/c1-8(2)12(3)7-9(14)13(11(12)17)6-4-5-10(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyPBHNZOZGKOQPFV-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.27
Rot. Bonds5

About 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid

4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid (PubChem CID 43437456) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid
PubChem CID43437456
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid
SMILESCC(C)C1(C)CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C12H19NO4/c1-8(2)12(3)7-9(14)13(11(12)17)6-4-5-10(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyPBHNZOZGKOQPFV-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid?
The IUPAC name of 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid (CID 43437456) is 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid is CC(C)C1(C)CC(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid?
The InChIKey is PBHNZOZGKOQPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)12(3)7-9(14)13(11(12)17)6-4-5-10(15)16/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid?
4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 43437456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).