ethyl 2-methoxycarbonyliminopropanoate

C7H11NO4 — CID 57060473

IUPACethyl 2-methoxycarbonyliminopropanoate
SMILESCCOC(=O)C(C)=NC(=O)OC
InChIInChI=1S/C7H11NO4/c1-4-12-6(9)5(2)8-7(10)11-3/h4H2,1-3H3
InChIKeyBLCUVVGIICPIMC-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.78
Rot. Bonds2

About ethyl 2-methoxycarbonyliminopropanoate

ethyl 2-methoxycarbonyliminopropanoate (PubChem CID 57060473) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl 2-methoxycarbonyliminopropanoate.

Molecular Properties

Compound Nameethyl 2-methoxycarbonyliminopropanoate
PubChem CID57060473
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl 2-methoxycarbonyliminopropanoate
SMILESCCOC(=O)C(C)=NC(=O)OC
InChIInChI=1S/C7H11NO4/c1-4-12-6(9)5(2)8-7(10)11-3/h4H2,1-3H3
InChIKeyBLCUVVGIICPIMC-UHFFFAOYSA-N
XLogP0.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
Ethyl 2-methyliminobutanoate
CID 18322595
Methyl 2-methyliminopropanoate
CID 18322602
Ethyl 2-methyliminopropanoate
CID 20717755
ethyl (2E)-2-[(acetyloxy)imino]propanoate
CID 21023714
Ethyl 2-ethoxycarbonyliminopropanoate
CID 56989318
Methyl 2-butoxycarbonyliminopropanoate
CID 56993207
Ethyl 2-ethyliminopropanoate
CID 57041047
Ethyl 2-tert-butyliminopropanoate
CID 57049587
Methyl 2-methoxycarbonyliminopropanoate
CID 57054474
Methyl 2-ethoxycarbonyliminopropanoate
CID 57155556
ethyl (2Z)-2-acetyloxyiminopropanoate
CID 58619061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxycarbonyliminopropanoate?
The IUPAC name of ethyl 2-methoxycarbonyliminopropanoate (CID 57060473) is ethyl 2-methoxycarbonyliminopropanoate.
What is the SMILES notation for ethyl 2-methoxycarbonyliminopropanoate?
The canonical SMILES for ethyl 2-methoxycarbonyliminopropanoate is CCOC(=O)C(C)=NC(=O)OC.
What is the InChIKey of ethyl 2-methoxycarbonyliminopropanoate?
The InChIKey is BLCUVVGIICPIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4-12-6(9)5(2)8-7(10)11-3/h4H2,1-3H3.
What are the key properties of ethyl 2-methoxycarbonyliminopropanoate?
ethyl 2-methoxycarbonyliminopropanoate has a molecular weight of 173.17 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxycarbonyliminopropanoate is sourced from PubChem (CID 57060473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).