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

C21H27F3N2O5 — CID 126720690

IUPAC5-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
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C[C@@]2(C)C1
InChIInChI=1S/C21H27F3N2O5/c1-19(2,3)31-18(28)26-10-15-9-25(12-20(15,4)13-26)17(27)29-11-14-5-7-16(8-6-14)30-21(22,23)24/h5-8,15H,9-13H2,1-4H3/t15-,20-/m0/s1
InChIKeyYVFCCGRDFMZLFQ-YWZLYKJASA-N
MW444.45 g/mol
LogP4.41
Rot. Bonds3

About 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

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 (PubChem CID 126720690) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID126720690
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name5-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
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C[C@@]2(C)C1
InChIInChI=1S/C21H27F3N2O5/c1-19(2,3)31-18(28)26-10-15-9-25(12-20(15,4)13-26)17(27)29-11-14-5-7-16(8-6-14)30-21(22,23)24/h5-8,15H,9-13H2,1-4H3/t15-,20-/m0/s1
InChIKeyYVFCCGRDFMZLFQ-YWZLYKJASA-N
XLogP4.41
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720587
[4-(trifluoromethoxy)phenyl]methyl 3a-methyl-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 175115667
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931
(7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylate
CID 171036470
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 4-pentylpiperazine-1-carboxylate
CID 90968325
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
tert-butyl 2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine-1-carboxylate
CID 140989489

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C[C@@]2(C)C1.
What is the InChIKey of 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?
The InChIKey is YVFCCGRDFMZLFQ-YWZLYKJASA-N. The full InChI is InChI=1S/C21H27F3N2O5/c1-19(2,3)31-18(28)26-10-15-9-25(12-20(15,4)13-26)17(27)29-11-14-5-7-16(8-6-14)30-21(22,23)24/h5-8,15H,9-13H2,1-4H3/t15-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 444.45 g/mol, XLogP of 4.41, 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] (3aS,6aS)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 126720690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).