2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate

C13H21N3O5 — CID 167208030

IUPAC2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCNC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C13H21N3O5/c1-3-14-13(20)21-7-5-15-10(17)4-6-16-11(18)8-9(2)12(16)19/h9H,3-8H2,1-2H3,(H,14,20)(H,15,17)
InChIKeyCJTQJRMCSPAWDU-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.37
Rot. Bonds7

About 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate

2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate (PubChem CID 167208030) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate.

Molecular Properties

Compound Name2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate
PubChem CID167208030
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate
SMILESCCNC(=O)OCCNC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C13H21N3O5/c1-3-14-13(20)21-7-5-15-10(17)4-6-16-11(18)8-9(2)12(16)19/h9H,3-8H2,1-2H3,(H,14,20)(H,15,17)
InChIKeyCJTQJRMCSPAWDU-UHFFFAOYSA-N
XLogP-0.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
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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Related Compounds

N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
N-(2-hydroxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 90191256
N-(4-methoxybutyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59331203
[3-(ethylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-ethylcarbamate;3-methyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide
CID 160885077
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 121480755
N-[2-(2-methoxyethylsulfonyl)ethyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 156791281
N-(5-acetamidopentyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 58519834
2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethyl N-[2-[2-(2-methoxyethylamino)-2-oxoethoxy]ethyl]carbamate
CID 71121241
N-(2-azidoethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59757292
3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide
CID 59446018
[(2R)-3-[hydroxy-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 58013292
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(3-oxobutyl)hexanamide
CID 122596559

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate?
The IUPAC name of 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate (CID 167208030) is 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate.
What is the SMILES notation for 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate?
The canonical SMILES for 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate is CCNC(=O)OCCNC(=O)CCN1C(=O)CC(C)C1=O.
What is the InChIKey of 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate?
The InChIKey is CJTQJRMCSPAWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-3-14-13(20)21-7-5-15-10(17)4-6-16-11(18)8-9(2)12(16)19/h9H,3-8H2,1-2H3,(H,14,20)(H,15,17).
What are the key properties of 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate?
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate has a molecular weight of 299.33 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate is sourced from PubChem (CID 167208030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).