tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate

C14H20N2O5 — CID 160759223

IUPACtert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)7-4-10(17)15-8-9-16-11(18)5-6-12(16)19/h5-6H,4,7-9H2,1-3H3,(H,15,17)
InChIKeyIVXXYAAPBDRJFK-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.15
Rot. Bonds6

About tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate

tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate (PubChem CID 160759223) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate
PubChem CID160759223
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nametert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)7-4-10(17)15-8-9-16-11(18)5-6-12(16)19/h5-6H,4,7-9H2,1-3H3,(H,15,17)
InChIKeyIVXXYAAPBDRJFK-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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Related Compounds

4-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
CID 57895402
Tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 57945518
(2,5-Dioxopyrrol-1-yl) 4-[2-(2-methylpropanoylamino)ethylamino]-4-oxobutanoate
CID 58629999
Propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
CID 59532893
Methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
CID 88563671
Tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate
CID 117609365
Tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfinamoylamino]butanoate
CID 118426391
Tert-butyl 4-[3-(2,5-dioxopyrrol-1-yl)propylsulfamoylamino]butanoate
CID 118426393
Tert-butyl 2-amino-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]butanoate
CID 124108094
Tert-butyl 4-[[1,3-bis(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propan-2-yl]amino]-4-oxobutanoate
CID 124115579
4-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134298277
Tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoate;molecular hydrogen
CID 144716239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate (CID 160759223) is tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate?
The InChIKey is IVXXYAAPBDRJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)7-4-10(17)15-8-9-16-11(18)5-6-12(16)19/h5-6H,4,7-9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate?
tert-butyl 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate 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 4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 160759223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).