diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate

C19H20F3NO5 — CID 100971862

IUPACdiethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CON=C2[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO5/c1-3-26-16(24)18(17(25)27-4-2)9-12-10-28-23-15(12)14(18)11-5-7-13(8-6-11)19(20,21)22/h5-8,12,14H,3-4,9-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyYOOXHFZZXUCKDB-OCCSQVGLSA-N
MW399.37 g/mol
LogP3.31
Rot. Bonds5

About diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate

diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate (PubChem CID 100971862) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
PubChem CID100971862
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Namediethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CON=C2[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NO5/c1-3-26-16(24)18(17(25)27-4-2)9-12-10-28-23-15(12)14(18)11-5-7-13(8-6-11)19(20,21)22/h5-8,12,14H,3-4,9-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyYOOXHFZZXUCKDB-OCCSQVGLSA-N
XLogP3.31
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3aR,6R)-6-phenyl-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
CID 101413354
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 22064077
ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 86304821
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
ethyl 2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 170387451
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
CID 146435290
ethyl 2-amino-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 135035188
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
cis-ethyl (1S,3S)-1-(3,4-dimethylphenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 170387519
trans-1-O-tert-butyl 2-O-ethyl (1R,2R)-1-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxylate
CID 135067376
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
The IUPAC name of diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate (CID 100971862) is diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
The canonical SMILES for diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2CON=C2[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
The InChIKey is YOOXHFZZXUCKDB-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H20F3NO5/c1-3-26-16(24)18(17(25)27-4-2)9-12-10-28-23-15(12)14(18)11-5-7-13(8-6-11)19(20,21)22/h5-8,12,14H,3-4,9-10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate?
diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate has a molecular weight of 399.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate is sourced from PubChem (CID 100971862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).