ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C10H17NO4 — CID 126579783

IUPACethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCCOC(=O)/C(C)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-6-14-8(12)7(2)11-9(13)15-10(3,4)5/h6H2,1-5H3/b11-7+
InChIKeyAZJFOQJINGPRGK-YRNVUSSQSA-N
MW215.25 g/mol
LogP1.95
Rot. Bonds2

About ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 126579783) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID126579783
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCCOC(=O)/C(C)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-6-14-8(12)7(2)11-9(13)15-10(3,4)5/h6H2,1-5H3/b11-7+
InChIKeyAZJFOQJINGPRGK-YRNVUSSQSA-N
XLogP1.95
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.95
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

Ethyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706451
2-Iminopropan-1,3-dioic acid, N-bOC-, diethyl ester
CID 612465
2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester
CID 2758811
Ethyl 2-[(tert-butoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 6387544
ethyl (2Z)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 133620463
Tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate
CID 54402241
Ethyl 2-ethoxycarbonyliminopropanoate
CID 56989318
Methyl 2-butoxycarbonyliminopropanoate
CID 56993207
Ethyl 2-tert-butyliminopropanoate
CID 57049587
Ethyl 2-methoxycarbonyliminopropanoate
CID 57060473
Methyl 2-ethoxycarbonyliminopropanoate
CID 57155556
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 57320849

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 126579783) is ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is CCOC(=O)/C(C)=N/C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is AZJFOQJINGPRGK-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6-14-8(12)7(2)11-9(13)15-10(3,4)5/h6H2,1-5H3/b11-7+.
What are the key properties of ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 215.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 126579783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).