[2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

C13H20N2O6 — CID 87287201

IUPAC[2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCN
InChIInChI=1S/C13H20N2O6/c1-4-10(16)20-8-13(3,9-21-11(17)5-2)15-12(18)19-7-6-14/h4-5H,1-2,6-9,14H2,3H3,(H,15,18)
InChIKeyCUVJJWBYAAAMEU-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.11
Rot. Bonds9

About [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 87287201) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID87287201
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name[2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCN
InChIInChI=1S/C13H20N2O6/c1-4-10(16)20-8-13(3,9-21-11(17)5-2)15-12(18)19-7-6-14/h4-5H,1-2,6-9,14H2,3H3,(H,15,18)
InChIKeyCUVJJWBYAAAMEU-UHFFFAOYSA-N
XLogP-0.11
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 87287201) is [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCN.
What is the InChIKey of [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is CUVJJWBYAAAMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-4-10(16)20-8-13(3,9-21-11(17)5-2)15-12(18)19-7-6-14/h4-5H,1-2,6-9,14H2,3H3,(H,15,18).
What are the key properties of [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
[2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of -0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 87287201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).