ethyl 3-ethoxy-3-iminopropanoate

C7H12NO3+ — CID 155640611

IUPACethyl 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCC)OC[CH2+]
InChIInChI=1S/C7H12NO3/c1-3-10-6(8)5-7(9)11-4-2/h8H,1,3-5H2,2H3/q+1/b8-6-
InChIKeyZVFIFXIDOPDJHZ-VURMDHGXSA-N
MW158.18 g/mol
LogP0.77
Rot. Bonds4

About ethyl 3-ethoxy-3-iminopropanoate

ethyl 3-ethoxy-3-iminopropanoate (PubChem CID 155640611) has the molecular formula C7H12NO3+ and a molecular weight of 158.18 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-iminopropanoate
PubChem CID155640611
Molecular FormulaC7H12NO3+
Molecular Weight158.18 g/mol
Exact Mass158.08
IUPAC Nameethyl 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)OCC)OC[CH2+]
InChIInChI=1S/C7H12NO3/c1-3-10-6(8)5-7(9)11-4-2/h8H,1,3-5H2,2H3/q+1/b8-6-
InChIKeyZVFIFXIDOPDJHZ-VURMDHGXSA-N
XLogP0.77
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-ethoxy-3-iminopropionate hydrochloride
CID 75345
Propanoic acid, 3-ethoxy-3-imino-, ethyl ester
CID 75346
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate hydrochloride
CID 13451610
(1,3-Diethoxy-3-oxopropylidene)azanium chloride
CID 11171566
Ethoxycarbonylethyl acetimidate hydrochloride
CID 129761782
Carbethoxyethylacetimidate
CID 129761783
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
CID 13451609
1-Fluoroethyl 3-ethoxy-3-iminopropanoate
CID 20266935
Ethyl 3-fluoro-3-iminopropanoate
CID 90816906
Ethyl 3-fluorooxy-3-iminopropanoate
CID 142122433
Ethyl 3-amino-3-selenoxopropanoate
CID 86219789
Ethyl 3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 255856

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-3-iminopropanoate?
The IUPAC name of ethyl 3-ethoxy-3-iminopropanoate (CID 155640611) is ethyl 3-ethoxy-3-iminopropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-iminopropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-iminopropanoate is [H]/N=C(/CC(=O)OCC)OC[CH2+].
What is the InChIKey of ethyl 3-ethoxy-3-iminopropanoate?
The InChIKey is ZVFIFXIDOPDJHZ-VURMDHGXSA-N. The full InChI is InChI=1S/C7H12NO3/c1-3-10-6(8)5-7(9)11-4-2/h8H,1,3-5H2,2H3/q+1/b8-6-.
What are the key properties of ethyl 3-ethoxy-3-iminopropanoate?
ethyl 3-ethoxy-3-iminopropanoate has a molecular weight of 158.18 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-iminopropanoate is sourced from PubChem (CID 155640611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).