tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate

C14H18F6N2O5 — CID 10223147

IUPACtert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H18F6N2O5/c1-11(2,3)26-9(23)4-5-21-10(24)7-6-8(27-22-7)12(25,13(15,16)17)14(18,19)20/h8,25H,4-6H2,1-3H3,(H,21,24)
InChIKeyAOVWTRQTTZMVHC-UHFFFAOYSA-N
MW408.30 g/mol
LogP1.84
Rot. Bonds5

About tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate

tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate (PubChem CID 10223147) has the molecular formula C14H18F6N2O5 and a molecular weight of 408.30 g/mol. Its IUPAC name is tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate
PubChem CID10223147
Molecular FormulaC14H18F6N2O5
Molecular Weight408.30 g/mol
Exact Mass408.11
IUPAC Nametert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H18F6N2O5/c1-11(2,3)26-9(23)4-5-21-10(24)7-6-8(27-22-7)12(25,13(15,16)17)14(18,19)20/h8,25H,4-6H2,1-3H3,(H,21,24)
InChIKeyAOVWTRQTTZMVHC-UHFFFAOYSA-N
XLogP1.84
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate (CID 10223147) is tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate?
The InChIKey is AOVWTRQTTZMVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6N2O5/c1-11(2,3)26-9(23)4-5-21-10(24)7-6-8(27-22-7)12(25,13(15,16)17)14(18,19)20/h8,25H,4-6H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate?
tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate has a molecular weight of 408.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 10223147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).