ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate

C10H17NO5 — CID 134921581

IUPACethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate
SMILESCCOC(=O)C/C(=N/C(=O)OCC)OCC
InChIInChI=1S/C10H17NO5/c1-4-14-8(7-9(12)15-5-2)11-10(13)16-6-3/h4-7H2,1-3H3/b11-8-
InChIKeyINAHRRRKEOPMBK-FLIBITNWSA-N
MW231.25 g/mol
LogP1.53
Rot. Bonds5

About ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate

ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate (PubChem CID 134921581) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate
PubChem CID134921581
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Nameethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate
SMILESCCOC(=O)C/C(=N/C(=O)OCC)OCC
InChIInChI=1S/C10H17NO5/c1-4-14-8(7-9(12)15-5-2)11-10(13)16-6-3/h4-7H2,1-3H3/b11-8-
InChIKeyINAHRRRKEOPMBK-FLIBITNWSA-N
XLogP1.53
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-ethyl-carbethoxyacetimidate
CID 20369368
Ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate
CID 54419225
Ethyl 3-ethoxy-3-methyliminopropanoate
CID 88544560
Ethyl 3-ethoxy-3-(pivaloylimino)propanoate
CID 90093768
ethyl N-ethoxycarbonyl-3-methoxy-propanimidate
CID 90427775
ethyl (1Z)-N-ethoxycarbonyl-3-methoxypropanimidate
CID 140655631
(1,3-Diethoxy-3-oxopropylidene)-methylideneazanium
CID 163644146
methyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate
CID 10703969
ethyl (3Z)-3-[(Z)-(1,3-diethoxy-3-oxopropylidene)hydrazinylidene]-3-ethoxypropanoate
CID 134121617
ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate
CID 177391203

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate?
The IUPAC name of ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate (CID 134921581) is ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate.
What is the SMILES notation for ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate?
The canonical SMILES for ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate is CCOC(=O)C/C(=N/C(=O)OCC)OCC.
What is the InChIKey of ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate?
The InChIKey is INAHRRRKEOPMBK-FLIBITNWSA-N. The full InChI is InChI=1S/C10H17NO5/c1-4-14-8(7-9(12)15-5-2)11-10(13)16-6-3/h4-7H2,1-3H3/b11-8-.
What are the key properties of ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate?
ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate has a molecular weight of 231.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate is sourced from PubChem (CID 134921581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).