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

C14H22N2O4 — CID 178129177

IUPACtert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate
SMILESCN(CCC(=O)OC(C)(C)C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(19)7-8-15(4)9-10-16-11(17)5-6-12(16)18/h5-6H,7-10H2,1-4H3
InChIKeyKLUGHENIURREOS-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.57
Rot. Bonds6

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

tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate (PubChem CID 178129177) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate
PubChem CID178129177
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate
SMILESCN(CCC(=O)OC(C)(C)C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(19)7-8-15(4)9-10-16-11(17)5-6-12(16)18/h5-6H,7-10H2,1-4H3
InChIKeyKLUGHENIURREOS-UHFFFAOYSA-N
XLogP0.57
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 11171588
N-(2-carboxyethyl)-N-[2-(2,5-dihydro-2,5-dioxo-1H-beta-alanine
CID 20740629
3-Maleimidopropionic anhydride
CID 53790570
(2-Methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate
CID 54327702
Propyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 69336058
Tert-butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
CID 70959262
Propanoyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 87214553
Tert-butyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 89595004
Pentan-3-yl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 89622887
Tert-butyl 2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate
CID 90457852
tert-butyl (2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propanoate
CID 90457853
3-[2-(2,5-Dioxopyrrol-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 90458546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate?
The IUPAC name of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate (CID 178129177) is tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate is CN(CCC(=O)OC(C)(C)C)CCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate?
The InChIKey is KLUGHENIURREOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)20-13(19)7-8-15(4)9-10-16-11(17)5-6-12(16)18/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate?
tert-butyl 3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoate has a molecular weight of 282.34 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 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)ethyl-methylamino]propanoate is sourced from PubChem (CID 178129177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).