2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid

C15H23NO6 — CID 54231004

IUPAC2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C1C(=O)NC(=O)C1CC(C)(C)C(=O)OC
InChIInChI=1S/C15H23NO6/c1-6-15(4,12(19)20)9-8(10(17)16-11(9)18)7-14(2,3)13(21)22-5/h8-9H,6-7H2,1-5H3,(H,19,20)(H,16,17,18)
InChIKeyQJGGVMAEUNISDT-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.97
Rot. Bonds6

About 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid

2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid (PubChem CID 54231004) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid
PubChem CID54231004
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C1C(=O)NC(=O)C1CC(C)(C)C(=O)OC
InChIInChI=1S/C15H23NO6/c1-6-15(4,12(19)20)9-8(10(17)16-11(9)18)7-14(2,3)13(21)22-5/h8-9H,6-7H2,1-5H3,(H,19,20)(H,16,17,18)
InChIKeyQJGGVMAEUNISDT-UHFFFAOYSA-N
XLogP0.97
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid?
The IUPAC name of 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid (CID 54231004) is 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid is CCC(C)(C(=O)O)C1C(=O)NC(=O)C1CC(C)(C)C(=O)OC.
What is the InChIKey of 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid?
The InChIKey is QJGGVMAEUNISDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-6-15(4,12(19)20)9-8(10(17)16-11(9)18)7-14(2,3)13(21)22-5/h8-9H,6-7H2,1-5H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid?
2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid has a molecular weight of 313.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-2,2-dimethyl-3-oxopropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbutanoic acid is sourced from PubChem (CID 54231004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).