tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate

C14H20N2O5 — CID 130246117

IUPACtert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)6-8-15-10(17)7-9-16-11(18)4-5-12(16)19/h4-5H,6-9H2,1-3H3,(H,15,17)
InChIKeyTXABNOUFPZYYTL-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.15
Rot. Bonds6

About tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate

tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate (PubChem CID 130246117) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate
PubChem CID130246117
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nametert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)6-8-15-10(17)7-9-16-11(18)4-5-12(16)19/h4-5H,6-9H2,1-3H3,(H,15,17)
InChIKeyTXABNOUFPZYYTL-UHFFFAOYSA-N
XLogP0.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.15
H-Bond Donors ≤ 51
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 tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate?
The IUPAC name of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate (CID 130246117) is tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate is CC(C)(C)OC(=O)CCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate?
The InChIKey is TXABNOUFPZYYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)6-8-15-10(17)7-9-16-11(18)4-5-12(16)19/h4-5H,6-9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate?
tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate has a molecular weight of 296.32 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 130246117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).