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

C16H22F6N2O5 — CID 11539363

IUPAC3-methylpentan-3-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate
SMILESCCC(C)(CC)OC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H22F6N2O5/c1-4-13(3,5-2)28-11(25)6-7-23-12(26)9-8-10(29-24-9)14(27,15(17,18)19)16(20,21)22/h10,27H,4-8H2,1-3H3,(H,23,26)
InChIKeyRDFDOTFEEZLXTI-UHFFFAOYSA-N
MW436.35 g/mol
LogP2.62
Rot. Bonds8

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

3-methylpentan-3-yl 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 11539363) has the molecular formula C16H22F6N2O5 and a molecular weight of 436.35 g/mol. Its IUPAC name is 3-methylpentan-3-yl 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 Name3-methylpentan-3-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate
PubChem CID11539363
Molecular FormulaC16H22F6N2O5
Molecular Weight436.35 g/mol
Exact Mass436.14
IUPAC Name3-methylpentan-3-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate
SMILESCCC(C)(CC)OC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C16H22F6N2O5/c1-4-13(3,5-2)28-11(25)6-7-23-12(26)9-8-10(29-24-9)14(27,15(17,18)19)16(20,21)22/h10,27H,4-8H2,1-3H3,(H,23,26)
InChIKeyRDFDOTFEEZLXTI-UHFFFAOYSA-N
XLogP2.62
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 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 3-methylpentan-3-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate (CID 11539363) is 3-methylpentan-3-yl 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 3-methylpentan-3-yl 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 3-methylpentan-3-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate is CCC(C)(CC)OC(=O)CCNC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 3-methylpentan-3-yl 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 RDFDOTFEEZLXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6N2O5/c1-4-13(3,5-2)28-11(25)6-7-23-12(26)9-8-10(29-24-9)14(27,15(17,18)19)16(20,21)22/h10,27H,4-8H2,1-3H3,(H,23,26).
What are the key properties of 3-methylpentan-3-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoate?
3-methylpentan-3-yl 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 436.35 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 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 11539363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).