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

C9H12F3NO4 — CID 6197808

IUPACmethyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)/C(=N/C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h1-4H3/b13-5-
InChIKeyYTUQDXZZTNBXKG-ACAGNQJTSA-N
MW255.19 g/mol
LogP2.10
Rot. Bonds1

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

methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 6197808) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namemethyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID6197808
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Namemethyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)/C(=N/C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h1-4H3/b13-5-
InChIKeyYTUQDXZZTNBXKG-ACAGNQJTSA-N
XLogP2.10
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 52.10
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 methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 6197808) is methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is COC(=O)/C(=N/C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is YTUQDXZZTNBXKG-ACAGNQJTSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h1-4H3/b13-5-.
What are the key properties of methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 255.19 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 6197808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).