2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester

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
LogP2.90
Rot. Bonds5

About 2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester

2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester (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 Name2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester
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
XLogP2.90
TPSA65.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity355

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester?
The IUPAC name of 2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester (CID 2758811) is ethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for 2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester?
The canonical SMILES for 2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester is CCOC(=O)C(=NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester?
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 2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester?
2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester has a molecular weight of 269.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester is sourced from PubChem (CID 2758811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).