tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H33BF3NO4 — CID 140811758

IUPACtert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C2CC(C(F)(F)F)=CC=C2B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C23H33BF3NO4/c1-20(2,3)30-19(29)28-12-10-15(11-13-28)17-14-16(23(25,26)27)8-9-18(17)24-31-21(4,5)22(6,7)32-24/h8-10,17H,11-14H2,1-7H3
InChIKeyLPUPFXCWOJDNHR-UHFFFAOYSA-N
MW455.33 g/mol
LogP5.62
Rot. Bonds2

About tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 140811758) has the molecular formula C23H33BF3NO4 and a molecular weight of 455.33 g/mol. Its IUPAC name is tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID140811758
Molecular FormulaC23H33BF3NO4
Molecular Weight455.33 g/mol
Exact Mass455.25
IUPAC Nametert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C2CC(C(F)(F)F)=CC=C2B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C23H33BF3NO4/c1-20(2,3)30-19(29)28-12-10-15(11-13-28)17-14-16(23(25,26)27)8-9-18(17)24-31-21(4,5)22(6,7)32-24/h8-10,17H,11-14H2,1-7H3
InChIKeyLPUPFXCWOJDNHR-UHFFFAOYSA-N
XLogP5.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.33
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 4-(4,4-dimethyl-1,3,2-dioxaboretan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58946489
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
2-bromoaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanethiol
CID 159411259
4-bromo-2-methoxyaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159685114
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
tert-butyl 4-[(3R)-3-ethyl-4,5,5-trimethyloxaborolan-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177140554
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate
CID 176620707
ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155672791
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
4-bromo-5-methyl-2-propan-2-ylaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159221771
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]oct-6-ene-2-carboxylate
CID 147718211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 140811758) is tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(C2CC(C(F)(F)F)=CC=C2B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LPUPFXCWOJDNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BF3NO4/c1-20(2,3)30-19(29)28-12-10-15(11-13-28)17-14-16(23(25,26)27)8-9-18(17)24-31-21(4,5)22(6,7)32-24/h8-10,17H,11-14H2,1-7H3.
What are the key properties of tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 455.33 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 140811758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).