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

C13H10F5NO3 — CID 102002987

IUPACmethyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CO[C@]1(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F5NO3/c1-21-10(20)9-11(22-7-19-9,8-5-3-2-4-6-8)12(14,15)13(16,17)18/h2-7,9H,1H3/t9-,11+/m1/s1
InChIKeyJVEJKLHPCGCGPP-KOLCDFICSA-N
MW323.22 g/mol
LogP2.68
Rot. Bonds3

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

methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate (PubChem CID 102002987) has the molecular formula C13H10F5NO3 and a molecular weight of 323.22 g/mol. Its IUPAC name is methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
PubChem CID102002987
Molecular FormulaC13H10F5NO3
Molecular Weight323.22 g/mol
Exact Mass323.06
IUPAC Namemethyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=CO[C@]1(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F5NO3/c1-21-10(20)9-11(22-7-19-9,8-5-3-2-4-6-8)12(14,15)13(16,17)18/h2-7,9H,1H3/t9-,11+/m1/s1
InChIKeyJVEJKLHPCGCGPP-KOLCDFICSA-N
XLogP2.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 52.68
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

methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
CID 102002988
methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate
CID 102002986
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CID 101488537
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
CID 11086093
dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate
CID 98238392
methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate
CID 139162018
methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
CID 11436612
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate
CID 101163595
methyl (3E)-2,2-dimethyl-3-(1-phenylethylidene)cyclopropane-1-carboxylate
CID 101184247
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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate (CID 102002987) is methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=CO[C@]1(c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate?
The InChIKey is JVEJKLHPCGCGPP-KOLCDFICSA-N. The full InChI is InChI=1S/C13H10F5NO3/c1-21-10(20)9-11(22-7-19-9,8-5-3-2-4-6-8)12(14,15)13(16,17)18/h2-7,9H,1H3/t9-,11+/m1/s1.
What are the key properties of methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate has a molecular weight of 323.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 102002987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).