2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate

C21H32F6N2O5 — CID 11577040

IUPAC2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
SMILESCC(C)CC(C)(CC(C)C)OC(=O)CC(C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H32F6N2O5/c1-11(2)9-18(6,10-12(3)4)33-16(30)7-13(5)28-17(31)14-8-15(34-29-14)19(32,20(22,23)24)21(25,26)27/h11-13,15,32H,7-10H2,1-6H3,(H,28,31)
InChIKeyKPWQUSYVHGMYLF-UHFFFAOYSA-N
MW506.48 g/mol
LogP4.28
Rot. Bonds10

About 2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate

2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate (PubChem CID 11577040) has the molecular formula C21H32F6N2O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is 2,4,6-trimethylheptan-4-yl 3-[[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 Name2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
PubChem CID11577040
Molecular FormulaC21H32F6N2O5
Molecular Weight506.48 g/mol
Exact Mass506.22
IUPAC Name2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
SMILESCC(C)CC(C)(CC(C)C)OC(=O)CC(C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C21H32F6N2O5/c1-11(2)9-18(6,10-12(3)4)33-16(30)7-13(5)28-17(31)14-8-15(34-29-14)19(32,20(22,23)24)21(25,26)27/h11-13,15,32H,7-10H2,1-6H3,(H,28,31)
InChIKeyKPWQUSYVHGMYLF-UHFFFAOYSA-N
XLogP4.28
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethylheptan-4-yl 3-[[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 2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate (CID 11577040) is 2,4,6-trimethylheptan-4-yl 3-[[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 2,4,6-trimethylheptan-4-yl 3-[[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 2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate is CC(C)CC(C)(CC(C)C)OC(=O)CC(C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 2,4,6-trimethylheptan-4-yl 3-[[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 KPWQUSYVHGMYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6N2O5/c1-11(2)9-18(6,10-12(3)4)33-16(30)7-13(5)28-17(31)14-8-15(34-29-14)19(32,20(22,23)24)21(25,26)27/h11-13,15,32H,7-10H2,1-6H3,(H,28,31).
What are the key properties of 2,4,6-trimethylheptan-4-yl 3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
2,4,6-trimethylheptan-4-yl 3-[[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 506.48 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylheptan-4-yl 3-[[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 11577040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).