diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate

C14H22N2O6 — CID 121325089

IUPACdiethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate
SMILESC=C(C)C(=O)NCCNC(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22N2O6/c1-5-21-13(19)10(14(20)22-6-2)12(18)16-8-7-15-11(17)9(3)4/h10H,3,5-8H2,1-2,4H3,(H,15,17)(H,16,18)
InChIKeyHYYJKTSLRVIDMT-UHFFFAOYSA-N
MW314.34 g/mol
LogP-0.46
Rot. Bonds9

About diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate

diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate (PubChem CID 121325089) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate
PubChem CID121325089
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namediethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate
SMILESC=C(C)C(=O)NCCNC(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22N2O6/c1-5-21-13(19)10(14(20)22-6-2)12(18)16-8-7-15-11(17)9(3)4/h10H,3,5-8H2,1-2,4H3,(H,15,17)(H,16,18)
InChIKeyHYYJKTSLRVIDMT-UHFFFAOYSA-N
XLogP-0.46
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate?
The IUPAC name of diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate (CID 121325089) is diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate is C=C(C)C(=O)NCCNC(=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate?
The InChIKey is HYYJKTSLRVIDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-5-21-13(19)10(14(20)22-6-2)12(18)16-8-7-15-11(17)9(3)4/h10H,3,5-8H2,1-2,4H3,(H,15,17)(H,16,18).
What are the key properties of diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate?
diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate has a molecular weight of 314.34 g/mol, XLogP of -0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]propanedioate is sourced from PubChem (CID 121325089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).