ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C10H14F3NO4 — CID 2758811

IUPACethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCCOC(=O)C(=NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c1-5-17-7(15)6(10(11,12)13)14-8(16)18-9(2,3)4/h5H2,1-4H3
InChIKeyXCDMKJZDUVQSMI-UHFFFAOYSA-N
MW269.22 g/mol
LogP2.49
Rot. Bonds2

About ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 2758811) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID2758811
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Nameethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCCOC(=O)C(=NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c1-5-17-7(15)6(10(11,12)13)14-8(16)18-9(2,3)4/h5H2,1-4H3
InChIKeyXCDMKJZDUVQSMI-UHFFFAOYSA-N
XLogP2.49
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 2758811) is ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is CCOC(=O)C(=NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is XCDMKJZDUVQSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-5-17-7(15)6(10(11,12)13)14-8(16)18-9(2,3)4/h5H2,1-4H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 269.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 2758811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).