2-ethoxyethyl 3-methoxycarbonyliminopropanoate

C9H15NO5 — CID 86740383

IUPAC2-ethoxyethyl 3-methoxycarbonyliminopropanoate
SMILESCCOCCOC(=O)CC=NC(=O)OC
InChIInChI=1S/C9H15NO5/c1-3-14-6-7-15-8(11)4-5-10-9(12)13-2/h5H,3-4,6-7H2,1-2H3
InChIKeyPYEUBHBBJHTXEQ-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.79
Rot. Bonds6

About 2-ethoxyethyl 3-methoxycarbonyliminopropanoate

2-ethoxyethyl 3-methoxycarbonyliminopropanoate (PubChem CID 86740383) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-ethoxyethyl 3-methoxycarbonyliminopropanoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-methoxycarbonyliminopropanoate
PubChem CID86740383
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name2-ethoxyethyl 3-methoxycarbonyliminopropanoate
SMILESCCOCCOC(=O)CC=NC(=O)OC
InChIInChI=1S/C9H15NO5/c1-3-14-6-7-15-8(11)4-5-10-9(12)13-2/h5H,3-4,6-7H2,1-2H3
InChIKeyPYEUBHBBJHTXEQ-UHFFFAOYSA-N
XLogP0.79
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-ethyliminopropanoate
CID 7838994
Ethyl 3-methyliminopropanoate
CID 18322596
Ethyl 3-butyliminopropanoate
CID 54181998
Ethyl 3-ethylimino-2-methylpropanoate
CID 57236198
Ethyl 3-formyliminopropanoate
CID 87555267
Ethyl 3-acetylimino-2-methylpropanoate
CID 143428373
2-(2-Nitrooxyethoxy)ethyl 3-methyliminopropanoate
CID 166796453
[3-(2-Ethoxyethoxy)-2-methyl-3-oxopropylidene]carbamic acid
CID 173419668
3-Ethyliminopropyl propanoate
CID 175881017
3-Propyliminopropyl propanoate
CID 175881019
3-Propyliminopropyl acetate
CID 175881021
3-Ethyliminopropyl acetate
CID 175947325

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-methoxycarbonyliminopropanoate?
The IUPAC name of 2-ethoxyethyl 3-methoxycarbonyliminopropanoate (CID 86740383) is 2-ethoxyethyl 3-methoxycarbonyliminopropanoate.
What is the SMILES notation for 2-ethoxyethyl 3-methoxycarbonyliminopropanoate?
The canonical SMILES for 2-ethoxyethyl 3-methoxycarbonyliminopropanoate is CCOCCOC(=O)CC=NC(=O)OC.
What is the InChIKey of 2-ethoxyethyl 3-methoxycarbonyliminopropanoate?
The InChIKey is PYEUBHBBJHTXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-14-6-7-15-8(11)4-5-10-9(12)13-2/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 2-ethoxyethyl 3-methoxycarbonyliminopropanoate?
2-ethoxyethyl 3-methoxycarbonyliminopropanoate has a molecular weight of 217.22 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-methoxycarbonyliminopropanoate is sourced from PubChem (CID 86740383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).