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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester
CID 2759830
Methyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706512
methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 6197808
Ethyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706451
Ethyl 2-[(tert-butoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 6387544
(2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 23088116
3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 151912976
Ethyl (2Z)-2-[(ethoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 2758838
Propanoic acid, 2-[(ethoxycarbonyl)imino]-3,3,3-trifluoro-, methyl ester
CID 2759848
ethyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706456
methyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706518
Ethyl 2-[ethoxycarbonylimino]-3,3,3-trifluoro-propionate
CID 6197801

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).