ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C21H36BNO6 — CID 155672791

IUPACditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(B2OC(C)(C)C(C)(C)O2)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36BNO6/c1-18(2,3)26-16(24)15-13-14(22-28-20(7,8)21(9,10)29-22)11-12-23(15)17(25)27-19(4,5)6/h11,15H,12-13H2,1-10H3
InChIKeyQLIQSPODBIAQNQ-UHFFFAOYSA-N
MW409.33 g/mol
LogP3.90
Rot. Bonds2

About ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 155672791) has the molecular formula C21H36BNO6 and a molecular weight of 409.33 g/mol. Its IUPAC name is ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID155672791
Molecular FormulaC21H36BNO6
Molecular Weight409.33 g/mol
Exact Mass409.26
IUPAC Nameditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(B2OC(C)(C)C(C)(C)O2)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36BNO6/c1-18(2,3)26-16(24)15-13-14(22-28-20(7,8)21(9,10)29-22)11-12-23(15)17(25)27-19(4,5)6/h11,15H,12-13H2,1-10H3
InChIKeyQLIQSPODBIAQNQ-UHFFFAOYSA-N
XLogP3.90
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
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 5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 138110424
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
tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane
CID 159418759
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
tert-butyl (1S,5R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 99866949
tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
CID 164585672
tert-butyl 4-(4,4-dimethyl-1,3,2-dioxaboretan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58946489
tert-butyl (1R,5R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 124636718
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate
CID 155894590
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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 155672791) is ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CC(B2OC(C)(C)C(C)(C)O2)=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is QLIQSPODBIAQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BNO6/c1-18(2,3)26-16(24)15-13-14(22-28-20(7,8)21(9,10)29-22)11-12-23(15)17(25)27-19(4,5)6/h11,15H,12-13H2,1-10H3.
What are the key properties of ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 409.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 155672791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).