3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate

C11H16NO6- — CID 6995915

IUPAC3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate
SMILESCCOC(=O)C(/C=N/CCC(=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-3-17-10(15)8(11(16)18-4-2)7-12-6-5-9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/p-1/b12-7+
InChIKeyDNEBAVAJGMFYOB-KPKJPENVSA-M
MW258.25 g/mol
LogP-1.06
Rot. Bonds8

About 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate

3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate (PubChem CID 6995915) has the molecular formula C11H16NO6- and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate.

Molecular Properties

Compound Name3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate
PubChem CID6995915
Molecular FormulaC11H16NO6-
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate
SMILESCCOC(=O)C(/C=N/CCC(=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-3-17-10(15)8(11(16)18-4-2)7-12-6-5-9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/p-1/b12-7+
InChIKeyDNEBAVAJGMFYOB-KPKJPENVSA-M
XLogP-1.06
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate?
The IUPAC name of 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate (CID 6995915) is 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate.
What is the SMILES notation for 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate?
The canonical SMILES for 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate is CCOC(=O)C(/C=N/CCC(=O)[O-])C(=O)OCC.
What is the InChIKey of 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate?
The InChIKey is DNEBAVAJGMFYOB-KPKJPENVSA-M. The full InChI is InChI=1S/C11H17NO6/c1-3-17-10(15)8(11(16)18-4-2)7-12-6-5-9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/p-1/b12-7+.
What are the key properties of 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate?
3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate has a molecular weight of 258.25 g/mol, XLogP of -1.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate is sourced from PubChem (CID 6995915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).