3-ethoxycarbonyliminopropanoic acid

C6H9NO4 — CID 54496940

IUPAC3-ethoxycarbonyliminopropanoic acid
SMILESCCOC(=O)N=CCC(=O)O
InChIInChI=1S/C6H9NO4/c1-2-11-6(10)7-4-3-5(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyXZTWNHWZDYOSGN-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.69
Rot. Bonds3

About 3-ethoxycarbonyliminopropanoic acid

3-ethoxycarbonyliminopropanoic acid (PubChem CID 54496940) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-ethoxycarbonyliminopropanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyliminopropanoic acid
PubChem CID54496940
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-ethoxycarbonyliminopropanoic acid
SMILESCCOC(=O)N=CCC(=O)O
InChIInChI=1S/C6H9NO4/c1-2-11-6(10)7-4-3-5(8)9/h4H,2-3H2,1H3,(H,8,9)
InChIKeyXZTWNHWZDYOSGN-UHFFFAOYSA-N
XLogP0.69
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyliminopropanoic acid?
The IUPAC name of 3-ethoxycarbonyliminopropanoic acid (CID 54496940) is 3-ethoxycarbonyliminopropanoic acid.
What is the SMILES notation for 3-ethoxycarbonyliminopropanoic acid?
The canonical SMILES for 3-ethoxycarbonyliminopropanoic acid is CCOC(=O)N=CCC(=O)O.
What is the InChIKey of 3-ethoxycarbonyliminopropanoic acid?
The InChIKey is XZTWNHWZDYOSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-11-6(10)7-4-3-5(8)9/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of 3-ethoxycarbonyliminopropanoic acid?
3-ethoxycarbonyliminopropanoic acid has a molecular weight of 159.14 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyliminopropanoic acid is sourced from PubChem (CID 54496940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).