ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate

C12H19F4NO4 — CID 164675139

IUPACethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(F)(CCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F4NO4/c1-5-20-8(18)11(13,12(14,15)16)6-7-17-9(19)21-10(2,3)4/h5-7H2,1-4H3,(H,17,19)
InChIKeyZABQTZIAIBDIHS-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate

ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate (PubChem CID 164675139) has the molecular formula C12H19F4NO4 and a molecular weight of 317.28 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate
PubChem CID164675139
Molecular FormulaC12H19F4NO4
Molecular Weight317.28 g/mol
Exact Mass317.13
IUPAC Nameethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(F)(CCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F4NO4/c1-5-20-8(18)11(13,12(14,15)16)6-7-17-9(19)21-10(2,3)4/h5-7H2,1-4H3,(H,17,19)
InChIKeyZABQTZIAIBDIHS-UHFFFAOYSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-((tert-butoxycarbonyl)amino)butanoate
CID 13112352
Ethyl 4-((tert-butoxycarbonyl)amino)-2,2-difluorobutanoate
CID 11414473
2,2,2-Trifluoroethyl 4-{[(2,2,2-trifluoroethoxy)carbonyl]amino}butanoate
CID 129844166
Ethyl 4-((tert-butoxycarbonyl)amino)butanoate
CID 57829509
Methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87219708
2-Butyl N-trifluoroacetyl-2-methyl-4-aminobutanoate
CID 544984
But-2-yl N-trifluoroacetyl-3-methyl-4-aminobutanoate
CID 607179
Ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
Ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 87219760
Methyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87219776
Tert-butyl 4-(2,2-difluorobutanoylamino)butanoate
CID 88588062
Ethyl 3-((tert-butoxycarbonyl)amino)-4,4,4-trifluorobutanoate
CID 90425763

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate (CID 164675139) is ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate is CCOC(=O)C(F)(CCNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate?
The InChIKey is ZABQTZIAIBDIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F4NO4/c1-5-20-8(18)11(13,12(14,15)16)6-7-17-9(19)21-10(2,3)4/h5-7H2,1-4H3,(H,17,19).
What are the key properties of ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate?
ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate has a molecular weight of 317.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 164675139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).