(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate

C13H19NO4 — CID 22886396

IUPAC(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H19NO4/c1-6-13(4,5)12(17)18-7-14-10(15)8(2)9(3)11(14)16/h6-7H2,1-5H3
InChIKeyVTXFDGVNXDUBBL-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.63
Rot. Bonds4

About (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate

(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate (PubChem CID 22886396) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate
PubChem CID22886396
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H19NO4/c1-6-13(4,5)12(17)18-7-14-10(15)8(2)9(3)11(14)16/h6-7H2,1-5H3
InChIKeyVTXFDGVNXDUBBL-UHFFFAOYSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
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 (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate (CID 22886396) is (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is VTXFDGVNXDUBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-6-13(4,5)12(17)18-7-14-10(15)8(2)9(3)11(14)16/h6-7H2,1-5H3.
What are the key properties of (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate?
(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 253.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 22886396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).