3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate

C20H19F3N2O6 — CID 178202353

IUPAC3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C(=O)ON3C(=O)c4ccccc4C3=O)C[C@@]2(C(F)(F)F)C1
InChIInChI=1S/C20H19F3N2O6/c1-17(2,3)30-16(29)24-9-18(8-19(18,10-24)20(21,22)23)15(28)31-25-13(26)11-6-4-5-7-12(11)14(25)27/h4-7H,8-10H2,1-3H3/t18-,19-/m1/s1
InChIKeyJFCGWLZMXPVOEJ-RTBURBONSA-N
MW440.37 g/mol
LogP2.93
Rot. Bonds2

About 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate

3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate (PubChem CID 178202353) has the molecular formula C20H19F3N2O6 and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
PubChem CID178202353
Molecular FormulaC20H19F3N2O6
Molecular Weight440.37 g/mol
Exact Mass440.12
IUPAC Name3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C(=O)ON3C(=O)c4ccccc4C3=O)C[C@@]2(C(F)(F)F)C1
InChIInChI=1S/C20H19F3N2O6/c1-17(2,3)30-16(29)24-9-18(8-19(18,10-24)20(21,22)23)15(28)31-25-13(26)11-6-4-5-7-12(11)14(25)27/h4-7H,8-10H2,1-3H3/t18-,19-/m1/s1
InChIKeyJFCGWLZMXPVOEJ-RTBURBONSA-N
XLogP2.93
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 165439062
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 154727003
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]azetidine-1-carboxylate
CID 155747491
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
(1,3-dioxoisoindol-2-yl) 1-methylcyclopentane-1-carboxylate
CID 142436740
(1,3-dioxoisoindol-2-yl) 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170335608
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
(1,3-dioxoisoindol-2-yl) 4-methylbicyclo[2.2.2]octane-1-carboxylate
CID 153315420

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate (CID 178202353) is 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@]2(C(=O)ON3C(=O)c4ccccc4C3=O)C[C@@]2(C(F)(F)F)C1.
What is the InChIKey of 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate?
The InChIKey is JFCGWLZMXPVOEJ-RTBURBONSA-N. The full InChI is InChI=1S/C20H19F3N2O6/c1-17(2,3)30-16(29)24-9-18(8-19(18,10-24)20(21,22)23)15(28)31-25-13(26)11-6-4-5-7-12(11)14(25)27/h4-7H,8-10H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate?
3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate has a molecular weight of 440.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate is sourced from PubChem (CID 178202353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).