[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C12H17N3O5 — CID 2485089

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C12H17N3O5/c1-15-6-3-4-9(15)11(17)20-8-10(16)14-12(18)13-5-7-19-2/h3-4,6H,5,7-8H2,1-2H3,(H2,13,14,16,18)
InChIKeyCCEHSDJJGGJVSI-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.35
Rot. Bonds6

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2485089) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2485089
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C12H17N3O5/c1-15-6-3-4-9(15)11(17)20-8-10(16)14-12(18)13-5-7-19-2/h3-4,6H,5,7-8H2,1-2H3,(H2,13,14,16,18)
InChIKeyCCEHSDJJGGJVSI-UHFFFAOYSA-N
XLogP-0.35
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 16522270
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7228986
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-benzylbenzoate
CID 2651243
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228984
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500624
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647715
[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866405
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502854
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284631

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2485089) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is COCCNC(=O)NC(=O)COC(=O)c1cccn1C.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is CCEHSDJJGGJVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-15-6-3-4-9(15)11(17)20-8-10(16)14-12(18)13-5-7-19-2/h3-4,6H,5,7-8H2,1-2H3,(H2,13,14,16,18).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 283.28 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2485089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).