tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate

C19H32BNO4 — CID 155894590

IUPACtert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CC=C(B1OC(C)(C)C(C)(C)O1)CC2
InChIInChI=1S/C19H32BNO4/c1-16(2,3)23-15(22)21-13-12-19(21)10-8-14(9-11-19)20-24-17(4,5)18(6,7)25-20/h8H,9-13H2,1-7H3
InChIKeyLDAIUPJNQFPFSB-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.11
Rot. Bonds1

About tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate

tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate (PubChem CID 155894590) has the molecular formula C19H32BNO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate
PubChem CID155894590
Molecular FormulaC19H32BNO4
Molecular Weight349.28 g/mol
Exact Mass349.24
IUPAC Nametert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC12CC=C(B1OC(C)(C)C(C)(C)O1)CC2
InChIInChI=1S/C19H32BNO4/c1-16(2,3)23-15(22)21-13-12-19(21)10-8-14(9-11-19)20-24-17(4,5)18(6,7)25-20/h8H,9-13H2,1-7H3
InChIKeyLDAIUPJNQFPFSB-UHFFFAOYSA-N
XLogP4.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 4-(4,4-dimethyl-1,3,2-dioxaboretan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58946489
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 5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 138110424
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
ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate
CID 172643955
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 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
CID 170917651
tert-butyl 7-tert-butyl-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 134506707
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate?
The IUPAC name of 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) is tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate?
The canonical SMILES for tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate is CC(C)(C)OC(=O)N1CCC12CC=C(B1OC(C)(C)C(C)(C)O1)CC2.
What is the InChIKey of tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate?
The InChIKey is LDAIUPJNQFPFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BNO4/c1-16(2,3)23-15(22)21-13-12-19(21)10-8-14(9-11-19)20-24-17(4,5)18(6,7)25-20/h8H,9-13H2,1-7H3.
What are the key properties of tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate?
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate has a molecular weight of 349.28 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate is sourced from PubChem (CID 155894590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).