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

C18H26F6N2O5 — CID 11532776

IUPACtert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCC(C)C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H26F6N2O5/c1-9(2)6-10(7-13(27)30-15(3,4)5)25-14(28)11-8-12(31-26-11)16(29,17(19,20)21)18(22,23)24/h9-10,12,29H,6-8H2,1-5H3,(H,25,28)/t10-,12?/m1/s1
InChIKeyDDFGGFJZDBWIBY-RWANSRKNSA-N
MW464.40 g/mol
LogP3.25
Rot. Bonds7

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

tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate (PubChem CID 11532776) has the molecular formula C18H26F6N2O5 and a molecular weight of 464.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate
PubChem CID11532776
Molecular FormulaC18H26F6N2O5
Molecular Weight464.40 g/mol
Exact Mass464.17
IUPAC Nametert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCC(C)C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C18H26F6N2O5/c1-9(2)6-10(7-13(27)30-15(3,4)5)25-14(28)11-8-12(31-26-11)16(29,17(19,20)21)18(22,23)24/h9-10,12,29H,6-8H2,1-5H3,(H,25,28)/t10-,12?/m1/s1
InChIKeyDDFGGFJZDBWIBY-RWANSRKNSA-N
XLogP3.25
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate?
The IUPAC name of tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate (CID 11532776) is tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate?
The canonical SMILES for tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate is CC(C)C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate?
The InChIKey is DDFGGFJZDBWIBY-RWANSRKNSA-N. The full InChI is InChI=1S/C18H26F6N2O5/c1-9(2)6-10(7-13(27)30-15(3,4)5)25-14(28)11-8-12(31-26-11)16(29,17(19,20)21)18(22,23)24/h9-10,12,29H,6-8H2,1-5H3,(H,25,28)/t10-,12?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate?
tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate has a molecular weight of 464.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate is sourced from PubChem (CID 11532776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).