tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate

C18H30BNO4 — CID 142733034

IUPACtert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C12C=C(B3OC(C)(C)C(C)(C)O3)CC(CC1)N2
InChIInChI=1S/C18H30BNO4/c1-15(2,3)22-14(21)18-9-8-13(20-18)10-12(11-18)19-23-16(4,5)17(6,7)24-19/h11,13,20H,8-10H2,1-7H3
InChIKeyQJYZDUHZCMYFTH-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate (PubChem CID 142733034) has the molecular formula C18H30BNO4 and a molecular weight of 335.25 g/mol. Its IUPAC name is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate
PubChem CID142733034
Molecular FormulaC18H30BNO4
Molecular Weight335.25 g/mol
Exact Mass335.23
IUPAC Nametert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C12C=C(B3OC(C)(C)C(C)(C)O3)CC(CC1)N2
InChIInChI=1S/C18H30BNO4/c1-15(2,3)22-14(21)18-9-8-13(20-18)10-12(11-18)19-23-16(4,5)17(6,7)24-19/h11,13,20H,8-10H2,1-7H3
InChIKeyQJYZDUHZCMYFTH-UHFFFAOYSA-N
XLogP2.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
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 5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 138110424
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate
CID 68889492
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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
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 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 (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 71279175

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate?
The IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate (CID 142733034) is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate is CC(C)(C)OC(=O)C12C=C(B3OC(C)(C)C(C)(C)O3)CC(CC1)N2.
What is the InChIKey of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate?
The InChIKey is QJYZDUHZCMYFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BNO4/c1-15(2,3)22-14(21)18-9-8-13(20-18)10-12(11-18)19-23-16(4,5)17(6,7)24-19/h11,13,20H,8-10H2,1-7H3.
What are the key properties of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate?
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate has a molecular weight of 335.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-1-carboxylate is sourced from PubChem (CID 142733034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).