8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene

C27H34BNO2 — CID 171967174

IUPAC8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCC1(C)OB(c2ccc(CC3=CC4CCC(C3)N4Cc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C27H34BNO2/c1-26(2)27(3,4)31-28(30-26)23-12-10-20(11-13-23)16-22-17-24-14-15-25(18-22)29(24)19-21-8-6-5-7-9-21/h5-13,17,24-25H,14-16,18-19H2,1-4H3
InChIKeyMMOGNQHZLXNGSG-UHFFFAOYSA-N
MW415.39 g/mol
LogP4.89
Rot. Bonds5

About 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene

8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171967174) has the molecular formula C27H34BNO2 and a molecular weight of 415.39 g/mol. Its IUPAC name is 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171967174
Molecular FormulaC27H34BNO2
Molecular Weight415.39 g/mol
Exact Mass415.27
IUPAC Name8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESCC1(C)OB(c2ccc(CC3=CC4CCC(C3)N4Cc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C27H34BNO2/c1-26(2)27(3,4)31-28(30-26)23-12-10-20(11-13-23)16-22-17-24-14-15-25(18-22)29(24)19-21-8-6-5-7-9-21/h5-13,17,24-25H,14-16,18-19H2,1-4H3
InChIKeyMMOGNQHZLXNGSG-UHFFFAOYSA-N
XLogP4.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171971578
9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965134
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820
2-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diethylethanamine
CID 171973631
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
9-methyl-7-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969551
9H-fluoren-9-ylmethyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965145
1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 11231398
[(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane
CID 71613587
8-benzyl-3-[2-(2-ethoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969286
8-benzyl-3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene
CID 171972624
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 171967174) is 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene is CC1(C)OB(c2ccc(CC3=CC4CCC(C3)N4Cc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is MMOGNQHZLXNGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BNO2/c1-26(2)27(3,4)31-28(30-26)23-12-10-20(11-13-23)16-22-17-24-14-15-25(18-22)29(24)19-21-8-6-5-7-9-21/h5-13,17,24-25H,14-16,18-19H2,1-4H3.
What are the key properties of 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene?
8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 415.39 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171967174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).