ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate

C13H24N2O4 — CID 154555001

IUPACethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C)=C(/NCCO)OCC(C)C
InChIInChI=1S/C13H24N2O4/c1-5-18-13(17)11(8-14-4)12(15-6-7-16)19-9-10(2)3/h8,10,15-16H,5-7,9H2,1-4H3/b12-11-,14-8+
InChIKeyOLHRRQSOSJQNCV-KGPLITAFSA-N
MW272.34 g/mol
LogP0.72
Rot. Bonds9

About ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate

ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate (PubChem CID 154555001) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate
PubChem CID154555001
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nameethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C)=C(/NCCO)OCC(C)C
InChIInChI=1S/C13H24N2O4/c1-5-18-13(17)11(8-14-4)12(15-6-7-16)19-9-10(2)3/h8,10,15-16H,5-7,9H2,1-4H3/b12-11-,14-8+
InChIKeyOLHRRQSOSJQNCV-KGPLITAFSA-N
XLogP0.72
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate (CID 154555001) is ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate is CCOC(=O)C(/C=N/C)=C(/NCCO)OCC(C)C.
What is the InChIKey of ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate?
The InChIKey is OLHRRQSOSJQNCV-KGPLITAFSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-5-18-13(17)11(8-14-4)12(15-6-7-16)19-9-10(2)3/h8,10,15-16H,5-7,9H2,1-4H3/b12-11-,14-8+.
What are the key properties of ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate?
ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate has a molecular weight of 272.34 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-hydroxyethylamino)-2-(methyliminomethyl)-3-(2-methylpropoxy)prop-2-enoate is sourced from PubChem (CID 154555001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).