ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate

C9H17NO3 — CID 13451609

IUPACethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
SMILES[H]/N=C(\OCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-5-12-7(10)9(3,4)8(11)13-6-2/h10H,5-6H2,1-4H3/b10-7-
InChIKeyCVCSYNSUBQDSEV-YFHOEESVSA-N
MW187.24 g/mol
LogP1.59
Rot. Bonds4

About ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate

ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate (PubChem CID 13451609) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
PubChem CID13451609
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
SMILES[H]/N=C(\OCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-5-12-7(10)9(3,4)8(11)13-6-2/h10H,5-6H2,1-4H3/b10-7-
InChIKeyCVCSYNSUBQDSEV-YFHOEESVSA-N
XLogP1.59
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

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
Ethyl 3-fluorooxy-3-iminopropanoate
CID 142122433
Ethyl 3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 255856
ethyl 2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate
CID 255857
ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 98506015
ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate
CID 98506016
Ethyl 3-imino-3-methoxypropanoate
CID 11029967
Ethyl 3-imino-3-methoxypropanoate hydrochloride
CID 12367134
Ethyl 2-ethoxycarbonimidoylpropionate
CID 13451607

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate (CID 13451609) is ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate is [H]/N=C(\OCC)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate?
The InChIKey is CVCSYNSUBQDSEV-YFHOEESVSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-12-7(10)9(3,4)8(11)13-6-2/h10H,5-6H2,1-4H3/b10-7-.
What are the key properties of ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate?
ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate has a molecular weight of 187.24 g/mol, XLogP of 1.59, 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-imino-2,2-dimethylpropanoate is sourced from PubChem (CID 13451609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).