diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C21H21F3O5 — CID 101037660

IUPACdiethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(C(F)(F)F)cc3)C(=O)C[C@H]2C1
InChIInChI=1S/C21H21F3O5/c1-3-28-18(26)20(19(27)29-4-2)10-13-9-16(25)17(15(13)11-20)12-5-7-14(8-6-12)21(22,23)24/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m0/s1
InChIKeyRDGWMUBPCOOYPC-ZDUSSCGKSA-N
MW410.39 g/mol
LogP3.95
Rot. Bonds5

About diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 101037660) has the molecular formula C21H21F3O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID101037660
Molecular FormulaC21H21F3O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Namediethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(C(F)(F)F)cc3)C(=O)C[C@H]2C1
InChIInChI=1S/C21H21F3O5/c1-3-28-18(26)20(19(27)29-4-2)10-13-9-16(25)17(15(13)11-20)12-5-7-14(8-6-12)21(22,23)24/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m0/s1
InChIKeyRDGWMUBPCOOYPC-ZDUSSCGKSA-N
XLogP3.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate
CID 2760281
Diethyl 7-oxo-8-phenyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 9997483
Diethyl 2-Methyl-2-[4-(trifluoromethyl)phenyl]malonate
CID 10947084
Diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate
CID 11833853
tert-butyl (1S)-2-oxo-1-[(Z)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]cyclopentane-1-carboxylate
CID 11989486
tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 72722530
Dipropan-2-yl 2-(acetyloxymethyl)-4-(4-fluorophenyl)cyclopentane-1,1-dicarboxylate
CID 101524356
propan-2-yl 5-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 101524361
Diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 102259531
propan-2-yl (2R)-2-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]butanoate
CID 102398398
dimethyl (6R,7aS)-7,7-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,7a-dihydro-1H-indene-2,2-dicarboxylate
CID 102518208
trimethyl (2R,3R,4S)-4-phenacyl-2-[4-(trifluoromethyl)phenyl]cyclopentane-1,1,3-tricarboxylate
CID 132539457

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 101037660) is diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(C(F)(F)F)cc3)C(=O)C[C@H]2C1.
What is the InChIKey of diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is RDGWMUBPCOOYPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F3O5/c1-3-28-18(26)20(19(27)29-4-2)10-13-9-16(25)17(15(13)11-20)12-5-7-14(8-6-12)21(22,23)24/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 410.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101037660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).