tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate

C13H19NO4 — CID 176986802

IUPACtert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCC1=C(C)C(=O)N(CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19NO4/c1-8-9(2)12(17)14(11(8)16)7-6-10(15)18-13(3,4)5/h6-7H2,1-5H3
InChIKeyJUCGUHHGVWKTEG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.42
Rot. Bonds3

About tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate

tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 176986802) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
PubChem CID176986802
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCC1=C(C)C(=O)N(CCC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19NO4/c1-8-9(2)12(17)14(11(8)16)7-6-10(15)18-13(3,4)5/h6-7H2,1-5H3
InChIKeyJUCGUHHGVWKTEG-UHFFFAOYSA-N
XLogP1.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
CID 170962043
tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 116662664
tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
CID 10889691
tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123132050
tert-butyl 3-(4-oxo-1-pyridinyl)propanoate
CID 116662692
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 116662769
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
CID 116662774
tert-butyl 3-(5-methylpyrazol-1-yl)propanoate
CID 116662728
[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155179926
tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
CID 20740648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate (CID 176986802) is tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate is CC1=C(C)C(=O)N(CCC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is JUCGUHHGVWKTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-9(2)12(17)14(11(8)16)7-6-10(15)18-13(3,4)5/h6-7H2,1-5H3.
What are the key properties of tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate?
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 253.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 176986802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).