methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate

C14H8F5NO5 — CID 164665873

IUPACmethyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)C(F)(F)F)ON2C(=O)c3ccccc3C12O
InChIInChI=1S/C14H8F5NO5/c1-24-11(22)8-9(13(15,16)14(17,18)19)25-20-10(21)6-4-2-3-5-7(6)12(8,20)23/h2-5,23H,1H3
InChIKeyFNDDRCNFXGOHRI-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.86
Rot. Bonds2

About methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate

methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate (PubChem CID 164665873) has the molecular formula C14H8F5NO5 and a molecular weight of 365.21 g/mol. Its IUPAC name is methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
PubChem CID164665873
Molecular FormulaC14H8F5NO5
Molecular Weight365.21 g/mol
Exact Mass365.03
IUPAC Namemethyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)C(F)(F)F)ON2C(=O)c3ccccc3C12O
InChIInChI=1S/C14H8F5NO5/c1-24-11(22)8-9(13(15,16)14(17,18)19)25-20-10(21)6-4-2-3-5-7(6)12(8,20)23/h2-5,23H,1H3
InChIKeyFNDDRCNFXGOHRI-UHFFFAOYSA-N
XLogP1.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 122389598
(4-methoxyphenyl)methyl 9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 72714500
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 9-hydroxy-9-(trifluoromethyl)fluorene-3-carboxylate
CID 59492606
dimethyl 8,12-dioxo-16-oxa-9-azatetracyclo[11.2.1.01,9.02,7]hexadeca-2,4,6,14-tetraene-14,15-dicarboxylate
CID 85224942
12-O-ethyl 13-O,14-O-dimethyl (1S,10S,12R)-10-methyl-8,11-dioxo-15-oxa-9-azatetracyclo[10.2.1.01,9.02,7]pentadeca-2,4,6,13-tetraene-12,13,14-tricarboxylate
CID 155936952
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate
CID 118526705
methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate
CID 102370012
ethyl (3aS,8bR)-3a,8b-dihydroxy-4-oxo-2-(trifluoromethyl)indeno[1,2-b]furan-3-carboxylate
CID 40500350
methyl 4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2-phenyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 162535622

Frequently Asked Questions

What is the IUPAC name of methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate?
The IUPAC name of methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate (CID 164665873) is methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate.
What is the SMILES notation for methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate?
The canonical SMILES for methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate is COC(=O)C1=C(C(F)(F)C(F)(F)F)ON2C(=O)c3ccccc3C12O.
What is the InChIKey of methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate?
The InChIKey is FNDDRCNFXGOHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5NO5/c1-24-11(22)8-9(13(15,16)14(17,18)19)25-20-10(21)6-4-2-3-5-7(6)12(8,20)23/h2-5,23H,1H3.
What are the key properties of methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate?
methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate has a molecular weight of 365.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9b-hydroxy-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate is sourced from PubChem (CID 164665873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).