(2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

C8H10F3NO4 — CID 23088116

IUPAC(2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(C)(C)OC(=O)/N=C(\C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11/h1-3H3,(H,13,14)/b12-4+
InChIKeySVEBSDJJXSXIBL-UUILKARUSA-N
MW241.16 g/mol
LogP2.01
Rot. Bonds1

About (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

(2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (PubChem CID 23088116) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.

Molecular Properties

Compound Name(2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
PubChem CID23088116
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name(2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(C)(C)OC(=O)/N=C(\C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11/h1-3H3,(H,13,14)/b12-4+
InChIKeySVEBSDJJXSXIBL-UUILKARUSA-N
XLogP2.01
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester
CID 2758811
Ethyl 2-[(tert-butoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 6387544
3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 151912976
methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 10752337
methyl (2Z)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 11075451
ethyl (2Z)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 133620463
2-[(2-Methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 56608131

Frequently Asked Questions

What is the IUPAC name of (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The IUPAC name of (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (CID 23088116) is (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.
What is the SMILES notation for (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The canonical SMILES for (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is CC(C)(C)OC(=O)/N=C(\C(=O)O)C(F)(F)F.
What is the InChIKey of (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The InChIKey is SVEBSDJJXSXIBL-UUILKARUSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11/h1-3H3,(H,13,14)/b12-4+.
What are the key properties of (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
(2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid has a molecular weight of 241.16 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is sourced from PubChem (CID 23088116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).