[2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate

C9H12N2O4 — CID 175387478

IUPAC[2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate
SMILESCCC(=O)ONCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H12N2O4/c1-2-9(14)15-10-5-6-11-7(12)3-4-8(11)13/h3-4,10H,2,5-6H2,1H3
InChIKeyWVCSIXORKQMKKQ-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.63
Rot. Bonds5

About [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate

[2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate (PubChem CID 175387478) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate.

Molecular Properties

Compound Name[2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate
PubChem CID175387478
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name[2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate
SMILESCCC(=O)ONCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H12N2O4/c1-2-9(14)15-10-5-6-11-7(12)3-4-8(11)13/h3-4,10H,2,5-6H2,1H3
InChIKeyWVCSIXORKQMKKQ-UHFFFAOYSA-N
XLogP-0.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[N-(2-maleimidoethyl)carbamoyl]methyl ether
CID 144319251
2-(2,5-Dioxopyrrol-1-yl)ethylazanium;2,2,2-trifluoroacetate
CID 2778790
[2-Aminoethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino] 2,2,2-trifluoroacetate
CID 140318133
[2-(2,5-Dioxopyrrol-1-yl)ethylamino] 2,2,2-trifluoroacetate
CID 153317709
[(2-Aminoacetyl)-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino] 2,2,2-trifluoroacetate
CID 156711375
1-(2-Aminoethyl)pyrrole-2,5-dione;trifluoromethyl acetate
CID 158113829
3-(2,5-dioxopyrrol-1-yl)-N-[2-(methoxyamino)ethyl]propanamide
CID 20710717
[2-[Acetyl(prop-2-enoyl)amino]ethylamino] acetate
CID 21107856
3-(2,5-dioxopyrrol-1-yl)-N-[2-(hydroxyamino)ethyl]propanamide
CID 23558129
3-(2,5-dioxopyrrol-1-yl)-N-[2-(sulfanyloxyamino)ethyl]propanamide
CID 88563217
[2-(2,5-Dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate
CID 89054837
1-[2-[2-Aminoethyl(methyl)amino]ethyl]pyrrole-2,5-dione
CID 118890992

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate?
The IUPAC name of [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate (CID 175387478) is [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate.
What is the SMILES notation for [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate?
The canonical SMILES for [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate is CCC(=O)ONCCN1C(=O)C=CC1=O.
What is the InChIKey of [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate?
The InChIKey is WVCSIXORKQMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-2-9(14)15-10-5-6-11-7(12)3-4-8(11)13/h3-4,10H,2,5-6H2,1H3.
What are the key properties of [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate?
[2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate has a molecular weight of 212.20 g/mol, XLogP of -0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxopyrrol-1-yl)ethylamino] propanoate is sourced from PubChem (CID 175387478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).