9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C19H27NO2 — CID 171952918

IUPAC9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCC(C)=C(C)C1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H27NO2/c1-14(2)15(3)19(21)9-17-12-22-13-18(10-19)20(17)11-16-7-5-4-6-8-16/h4-8,17-18,21H,9-13H2,1-3H3
InChIKeyUMRJRZTUYZEZDO-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.14
Rot. Bonds3

About 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171952918) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171952918
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCC(C)=C(C)C1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H27NO2/c1-14(2)15(3)19(21)9-17-12-22-13-18(10-19)20(17)11-16-7-5-4-6-8-16/h4-8,17-18,21H,9-13H2,1-3H3
InChIKeyUMRJRZTUYZEZDO-UHFFFAOYSA-N
XLogP3.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-7-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952771
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238
9-benzyl-7-[2,6-di(propan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957196
9-benzyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952314
9-benzyl-7-(2-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958762
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(2-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171961994
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964493
ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 171936398
9-benzyl-7-(2,6-dimethyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957910
9-benzyl-7-(3,5-dimethyl-1-adamantyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171956497

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171952918) is 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CC(C)=C(C)C1(O)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is UMRJRZTUYZEZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-14(2)15(3)19(21)9-17-12-22-13-18(10-19)20(17)11-16-7-5-4-6-8-16/h4-8,17-18,21H,9-13H2,1-3H3.
What are the key properties of 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 301.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171952918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).