methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate

C15H10F9NO3 — CID 102002988

IUPACmethyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CO[C@]1(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10F9NO3/c1-27-10(26)9-11(28-7-25-9,8-5-3-2-4-6-8)12(16,17)13(18,19)14(20,21)15(22,23)24/h2-7,9H,1H3/t9-,11+/m1/s1
InChIKeyXPVCLDOMIHXYIN-KOLCDFICSA-N
MW423.23 g/mol
LogP3.95
Rot. Bonds5

About methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate

methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate (PubChem CID 102002988) has the molecular formula C15H10F9NO3 and a molecular weight of 423.23 g/mol. Its IUPAC name is methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
PubChem CID102002988
Molecular FormulaC15H10F9NO3
Molecular Weight423.23 g/mol
Exact Mass423.05
IUPAC Namemethyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CO[C@]1(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10F9NO3/c1-27-10(26)9-11(28-7-25-9,8-5-3-2-4-6-8)12(16,17)13(18,19)14(20,21)15(22,23)24/h2-7,9H,1H3/t9-,11+/m1/s1
InChIKeyXPVCLDOMIHXYIN-KOLCDFICSA-N
XLogP3.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 101488537
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1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
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N-[(2S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-2-yl]acetamide
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CID 135065585
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CID 135065394
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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate (CID 102002988) is methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=CO[C@]1(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate?
The InChIKey is XPVCLDOMIHXYIN-KOLCDFICSA-N. The full InChI is InChI=1S/C15H10F9NO3/c1-27-10(26)9-11(28-7-25-9,8-5-3-2-4-6-8)12(16,17)13(18,19)14(20,21)15(22,23)24/h2-7,9H,1H3/t9-,11+/m1/s1.
What are the key properties of methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate has a molecular weight of 423.23 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 102002988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).