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

C17H24F6N2O5 — CID 11510695

IUPAC3-methylpentan-3-yl (3S)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
SMILESCCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C17H24F6N2O5/c1-5-14(4,6-2)29-12(26)7-9(3)24-13(27)10-8-11(30-25-10)15(28,16(18,19)20)17(21,22)23/h9,11,28H,5-8H2,1-4H3,(H,24,27)/t9-,11?/m0/s1
InChIKeyBMCZMRJCAQTCOR-FTNKSUMCSA-N
MW450.38 g/mol
LogP3.00
Rot. Bonds8

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

3-methylpentan-3-yl (3S)-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 11510695) has the molecular formula C17H24F6N2O5 and a molecular weight of 450.38 g/mol. Its IUPAC name is 3-methylpentan-3-yl (3S)-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 Name3-methylpentan-3-yl (3S)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
PubChem CID11510695
Molecular FormulaC17H24F6N2O5
Molecular Weight450.38 g/mol
Exact Mass450.16
IUPAC Name3-methylpentan-3-yl (3S)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate
SMILESCCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C17H24F6N2O5/c1-5-14(4,6-2)29-12(26)7-9(3)24-13(27)10-8-11(30-25-10)15(28,16(18,19)20)17(21,22)23/h9,11,28H,5-8H2,1-4H3,(H,24,27)/t9-,11?/m0/s1
InChIKeyBMCZMRJCAQTCOR-FTNKSUMCSA-N
XLogP3.00
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.00
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 (3S)-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 3-methylpentan-3-yl (3S)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate (CID 11510695) is 3-methylpentan-3-yl (3S)-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 3-methylpentan-3-yl (3S)-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 3-methylpentan-3-yl (3S)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate is CCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 3-methylpentan-3-yl (3S)-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 BMCZMRJCAQTCOR-FTNKSUMCSA-N. The full InChI is InChI=1S/C17H24F6N2O5/c1-5-14(4,6-2)29-12(26)7-9(3)24-13(27)10-8-11(30-25-10)15(28,16(18,19)20)17(21,22)23/h9,11,28H,5-8H2,1-4H3,(H,24,27)/t9-,11?/m0/s1.
What are the key properties of 3-methylpentan-3-yl (3S)-3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]butanoate?
3-methylpentan-3-yl (3S)-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 450.38 g/mol, XLogP of 3.00, 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 (3S)-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 11510695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).