ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate

C13H16F6N2O5 — CID 11581962

IUPACethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C13H16F6N2O5/c1-2-25-9(22)4-3-5-20-10(23)7-6-8(26-21-7)11(24,12(14,15)16)13(17,18)19/h8,24H,2-6H2,1H3,(H,20,23)
InChIKeyFFXBBOOFHBEWHR-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.45
Rot. Bonds7

About ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate

ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate (PubChem CID 11581962) has the molecular formula C13H16F6N2O5 and a molecular weight of 394.27 g/mol. Its IUPAC name is ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
PubChem CID11581962
Molecular FormulaC13H16F6N2O5
Molecular Weight394.27 g/mol
Exact Mass394.10
IUPAC Nameethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C13H16F6N2O5/c1-2-25-9(22)4-3-5-20-10(23)7-6-8(26-21-7)11(24,12(14,15)16)13(17,18)19/h8,24H,2-6H2,1H3,(H,20,23)
InChIKeyFFXBBOOFHBEWHR-UHFFFAOYSA-N
XLogP1.45
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate (CID 11581962) is ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
The InChIKey is FFXBBOOFHBEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N2O5/c1-2-25-9(22)4-3-5-20-10(23)7-6-8(26-21-7)11(24,12(14,15)16)13(17,18)19/h8,24H,2-6H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate has a molecular weight of 394.27 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 11581962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).