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

C21H30BNO3 — CID 171969551

IUPAC9-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
SMILESCN1C2C=C(Cc3cccc(B4OC(C)(C)C(C)(C)O4)c3)CC1COC2
InChIInChI=1S/C21H30BNO3/c1-20(2)21(3,4)26-22(25-20)17-8-6-7-15(10-17)9-16-11-18-13-24-14-19(12-16)23(18)5/h6-8,10-11,18-19H,9,12-14H2,1-5H3
InChIKeyMGOUABJONLFVJJ-UHFFFAOYSA-N
MW355.29 g/mol
LogP2.56
Rot. Bonds3

About 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

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 (PubChem CID 171969551) has the molecular formula C21H30BNO3 and a molecular weight of 355.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID171969551
Molecular FormulaC21H30BNO3
Molecular Weight355.29 g/mol
Exact Mass355.23
IUPAC Name9-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
SMILESCN1C2C=C(Cc3cccc(B4OC(C)(C)C(C)(C)O4)c3)CC1COC2
InChIInChI=1S/C21H30BNO3/c1-20(2)21(3,4)26-22(25-20)17-8-6-7-15(10-17)9-16-11-18-13-24-14-19(12-16)23(18)5/h6-8,10-11,18-19H,9,12-14H2,1-5H3
InChIKeyMGOUABJONLFVJJ-UHFFFAOYSA-N
XLogP2.56
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C2C=C(Cc3cccc(B4OC(C)(C)C(C)(C)O4)c3)CC1COC2.
What is the InChIKey of 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?
The InChIKey is MGOUABJONLFVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO3/c1-20(2)21(3,4)26-22(25-20)17-8-6-7-15(10-17)9-16-11-18-13-24-14-19(12-16)23(18)5/h6-8,10-11,18-19H,9,12-14H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 355.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171969551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).