tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate

C12H17NO4 — CID 70959262

IUPACtert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCC1=CC(=O)N(CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H17NO4/c1-8-7-9(14)13(11(8)16)6-5-10(15)17-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyYUAYBSZMARGXQX-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.03
Rot. Bonds3

About tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate

tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 70959262) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
PubChem CID70959262
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nametert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCC1=CC(=O)N(CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H17NO4/c1-8-7-9(14)13(11(8)16)6-5-10(15)17-12(2,3)4/h7H,5-6H2,1-4H3
InChIKeyYUAYBSZMARGXQX-UHFFFAOYSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.03
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 tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate (CID 70959262) is tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate is CC1=CC(=O)N(CCC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is YUAYBSZMARGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-7-9(14)13(11(8)16)6-5-10(15)17-12(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 70959262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).