[2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate

C9H13N3O4 — CID 174539763

IUPAC[2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(N)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13N3O4/c1-2-11-9(15)16-5-6(10)12-7(13)3-4-8(12)14/h3-4,6H,2,5,10H2,1H3,(H,11,15)
InChIKeyPUQNTIJJPPADRZ-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.06
Rot. Bonds4

About [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate

[2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate (PubChem CID 174539763) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate.

Molecular Properties

Compound Name[2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate
PubChem CID174539763
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name[2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate
SMILESCCNC(=O)OCC(N)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13N3O4/c1-2-11-9(15)16-5-6(10)12-7(13)3-4-8(12)14/h3-4,6H,2,5,10H2,1H3,(H,11,15)
InChIKeyPUQNTIJJPPADRZ-UHFFFAOYSA-N
XLogP-1.06
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
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 [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate?
The IUPAC name of [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate (CID 174539763) is [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate.
What is the SMILES notation for [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate?
The canonical SMILES for [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate is CCNC(=O)OCC(N)N1C(=O)C=CC1=O.
What is the InChIKey of [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate?
The InChIKey is PUQNTIJJPPADRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-11-9(15)16-5-6(10)12-7(13)3-4-8(12)14/h3-4,6H,2,5,10H2,1H3,(H,11,15).
What are the key properties of [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate?
[2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate has a molecular weight of 227.22 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] N-ethylcarbamate is sourced from PubChem (CID 174539763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).