(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C21H30BNO4 — CID 171939469

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCN1C2COCC1CC(C(=O)c1cccc(B3OC(C)(C)C(C)(C)O3)c1)C2
InChIInChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)16-8-6-7-14(9-16)19(24)15-10-17-12-25-13-18(11-15)23(17)5/h6-9,15,17-18H,10-13H2,1-5H3
InChIKeyWLIVHBIMCNGYQR-UHFFFAOYSA-N
MW371.29 g/mol
LogP2.28
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 171939469) has the molecular formula C21H30BNO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID171939469
Molecular FormulaC21H30BNO4
Molecular Weight371.29 g/mol
Exact Mass371.23
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCN1C2COCC1CC(C(=O)c1cccc(B3OC(C)(C)C(C)(C)O3)c1)C2
InChIInChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)16-8-6-7-14(9-16)19(24)15-10-17-12-25-13-18(11-15)23(17)5/h6-9,15,17-18H,10-13H2,1-5H3
InChIKeyWLIVHBIMCNGYQR-UHFFFAOYSA-N
XLogP2.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939449
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-phenylphenyl)methanone
CID 171943315
(3-ethylphenyl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171944473
(3-ethoxyphenyl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171947025
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 171949229
dibenzofuran-2-yl-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171939269
methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171430476
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone
CID 171939360
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 171940142
[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911

Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 171939469) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CN1C2COCC1CC(C(=O)c1cccc(B3OC(C)(C)C(C)(C)O3)c1)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is WLIVHBIMCNGYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)16-8-6-7-14(9-16)19(24)15-10-17-12-25-13-18(11-15)23(17)5/h6-9,15,17-18H,10-13H2,1-5H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 371.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 171939469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).