butyl 2-ethoxycarbonyliminoacetate

C9H15NO4 — CID 54107235

IUPACbutyl 2-ethoxycarbonyliminoacetate
SMILESCCCCOC(=O)C=NC(=O)OCC
InChIInChI=1S/C9H15NO4/c1-3-5-6-14-8(11)7-10-9(12)13-4-2/h7H,3-6H2,1-2H3
InChIKeyNEPJOBXWCGHPSI-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.56
Rot. Bonds5

About butyl 2-ethoxycarbonyliminoacetate

butyl 2-ethoxycarbonyliminoacetate (PubChem CID 54107235) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is butyl 2-ethoxycarbonyliminoacetate.

Molecular Properties

Compound Namebutyl 2-ethoxycarbonyliminoacetate
PubChem CID54107235
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namebutyl 2-ethoxycarbonyliminoacetate
SMILESCCCCOC(=O)C=NC(=O)OCC
InChIInChI=1S/C9H15NO4/c1-3-5-6-14-8(11)7-10-9(12)13-4-2/h7H,3-6H2,1-2H3
InChIKeyNEPJOBXWCGHPSI-UHFFFAOYSA-N
XLogP1.56
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-ethoxycarbonyliminoacetate?
The IUPAC name of butyl 2-ethoxycarbonyliminoacetate (CID 54107235) is butyl 2-ethoxycarbonyliminoacetate.
What is the SMILES notation for butyl 2-ethoxycarbonyliminoacetate?
The canonical SMILES for butyl 2-ethoxycarbonyliminoacetate is CCCCOC(=O)C=NC(=O)OCC.
What is the InChIKey of butyl 2-ethoxycarbonyliminoacetate?
The InChIKey is NEPJOBXWCGHPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-5-6-14-8(11)7-10-9(12)13-4-2/h7H,3-6H2,1-2H3.
What are the key properties of butyl 2-ethoxycarbonyliminoacetate?
butyl 2-ethoxycarbonyliminoacetate has a molecular weight of 201.22 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethoxycarbonyliminoacetate is sourced from PubChem (CID 54107235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).