[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate

C14H19NO4 — CID 58545250

IUPAC[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C14H19NO4/c1-6-11(16)19-8-14(4,5)7-15-12(17)9(2)10(3)13(15)18/h6H,1,7-8H2,2-5H3
InChIKeyBPYQQMMGRIWWTQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.45
Rot. Bonds5

About [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate

[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate (PubChem CID 58545250) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate
PubChem CID58545250
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C14H19NO4/c1-6-11(16)19-8-14(4,5)7-15-12(17)9(2)10(3)13(15)18/h6H,1,7-8H2,2-5H3
InChIKeyBPYQQMMGRIWWTQ-UHFFFAOYSA-N
XLogP1.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate?
The IUPAC name of [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate (CID 58545250) is [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate.
What is the SMILES notation for [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate?
The canonical SMILES for [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate is C=CC(=O)OCC(C)(C)CN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate?
The InChIKey is BPYQQMMGRIWWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-6-11(16)19-8-14(4,5)7-15-12(17)9(2)10(3)13(15)18/h6H,1,7-8H2,2-5H3.
What are the key properties of [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate?
[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate has a molecular weight of 265.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate is sourced from PubChem (CID 58545250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).