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

C9H13NO6 — CID 177391203

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 Nameethyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate
PubChem CID177391203
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Nameethyl (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
XLogP0.32
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-methoxycarbonyliminopropanedioate
CID 11030902
Propanedioic acid, (acetylimino)-, diethyl ester
CID 11287368
Diethyl [(ethoxycarbonyl)imino]propanedioate
CID 13258559
ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate
CID 134921581
(3-Ethoxy-3-oxopropyl) 2-diazopropanoate
CID 176430462
1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
CID 535487
Ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate
CID 54419225
Ethyl 2-ethoxycarbonyliminopropanoate
CID 56989318
Methyl 2-butoxycarbonyliminopropanoate
CID 56993207
Methyl 2-methoxycarbonyliminopropanoate
CID 57054474
Ethyl 2-methoxycarbonyliminopropanoate
CID 57060473
Methyl 2-ethoxycarbonyliminopropanoate
CID 57155556

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).