5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C20H23F3N2O5 — CID 126720587

IUPAC5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2=C(CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C2)C1
InChIInChI=1S/C20H23F3N2O5/c1-19(2,3)30-18(27)25-10-14-8-24(9-15(14)11-25)17(26)28-12-13-4-6-16(7-5-13)29-20(21,22)23/h4-7H,8-12H2,1-3H3
InChIKeyWHVAVBFXIUELHE-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.08
Rot. Bonds3

About 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 126720587) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID126720587
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2=C(CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C2)C1
InChIInChI=1S/C20H23F3N2O5/c1-19(2,3)30-18(27)25-10-14-8-24(9-15(14)11-25)17(26)28-12-13-4-6-16(7-5-13)29-20(21,22)23/h4-7H,8-12H2,1-3H3
InChIKeyWHVAVBFXIUELHE-UHFFFAOYSA-N
XLogP4.08
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] (3aS,6aS)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720690
[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 90968325
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl 2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine-1-carboxylate
CID 140989489
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
[4-(trifluoromethoxy)phenyl]methyl 3-oxocyclobutane-1-carboxylate
CID 71905668
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
[4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate
CID 126737949
tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 69095725

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 126720587) is 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is CC(C)(C)OC(=O)N1CC2=C(CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C2)C1.
What is the InChIKey of 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is WHVAVBFXIUELHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O5/c1-19(2,3)30-18(27)25-10-14-8-24(9-15(14)11-25)17(26)28-12-13-4-6-16(7-5-13)29-20(21,22)23/h4-7H,8-12H2,1-3H3.
What are the key properties of 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 428.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 126720587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).