tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen

C13H22N2O4 — CID 144716239

IUPACtert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen
SMILESCC(C)(C)OC(=O)CCNCCN1C(=O)C=CC1=O.[H][H]
InChIInChI=1S/C13H20N2O4.H2/c1-13(2,3)19-12(18)6-7-14-8-9-15-10(16)4-5-11(15)17;/h4-5,14H,6-9H2,1-3H3;1H
InChIKeyZSSBADJIHDFXRS-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.48
Rot. Bonds6

About tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen

tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen (PubChem CID 144716239) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen
PubChem CID144716239
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen
SMILESCC(C)(C)OC(=O)CCNCCN1C(=O)C=CC1=O.[H][H]
InChIInChI=1S/C13H20N2O4.H2/c1-13(2,3)19-12(18)6-7-14-8-9-15-10(16)4-5-11(15)17;/h4-5,14H,6-9H2,1-3H3;1H
InChIKeyZSSBADJIHDFXRS-UHFFFAOYSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen?
The IUPAC name of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen (CID 144716239) is tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen.
What is the SMILES notation for tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen?
The canonical SMILES for tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen is CC(C)(C)OC(=O)CCNCCN1C(=O)C=CC1=O.[H][H].
What is the InChIKey of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen?
The InChIKey is ZSSBADJIHDFXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4.H2/c1-13(2,3)19-12(18)6-7-14-8-9-15-10(16)4-5-11(15)17;/h4-5,14H,6-9H2,1-3H3;1H.
What are the key properties of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen?
tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen has a molecular weight of 270.33 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen is sourced from PubChem (CID 144716239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).