Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate

Name: Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₃NO₆ — CID 177391203

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate

SMILESCCOC(=O)/C(COC(C)=O)=N\C(=O)OC

InChIInChI=1S/C9H13NO6/c1-4-15-8(12)7(5-16-6(2)11)10-9(13)14-3/h4-5H2,1-3H3/b10-7-

InChIKeyAGMOJDRZEQFAIG-YFHOEESVSA-N

MW231.20 g/mol

LogP0.32

Rot. Bonds4

About Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate

Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate (PubChem CID 177391203) has the molecular formula C₉H₁₃NO₆ and a molecular weight of 231.20 g/mol. Its IUPAC name is ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate.

Molecular Properties

Compound Name	Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate
PubChem CID	177391203
Molecular Formula	C₉H₁₃NO₆
Molecular Weight	231.20 g/mol
Exact Mass	231.07
IUPAC Name	ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate
SMILES	CCOC(=O)/C(COC(C)=O)=N\C(=O)OC
InChI	InChI=1S/C9H13NO6/c1-4-15-8(12)7(5-16-6(2)11)10-9(13)14-3/h4-5H2,1-3H3/b10-7-
InChIKey	AGMOJDRZEQFAIG-YFHOEESVSA-N
XLogP	0.32
TPSA	91.26 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	231.20
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate?

The IUPAC name of Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate (CID 177391203) is ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate.

What is the SMILES notation for Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate?

The canonical SMILES for Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate is CCOC(=O)/C(COC(C)=O)=N\C(=O)OC.

What is the InChIKey of Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate?

The InChIKey is AGMOJDRZEQFAIG-YFHOEESVSA-N. The full InChI is InChI=1S/C9H13NO6/c1-4-15-8(12)7(5-16-6(2)11)10-9(13)14-3/h4-5H2,1-3H3/b10-7-.

What are the key properties of Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate?

Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate has a molecular weight of 231.20 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate is sourced from PubChem (CID 177391203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 177391203 — identifiers, structure, computed properties (public domain)

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