1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one

C24H39NO3Si — CID 171948430

IUPAC1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H39NO3Si/c1-24(2,3)29(4,5)28-13-9-12-23(26)20-14-21-17-27-18-22(15-20)25(21)16-19-10-7-6-8-11-19/h6-8,10-11,20-22H,9,12-18H2,1-5H3
InChIKeyZXQNYJHNKXINLD-UHFFFAOYSA-N
MW417.67 g/mol
LogP5.04
Rot. Bonds8

About 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one (PubChem CID 171948430) has the molecular formula C24H39NO3Si and a molecular weight of 417.67 g/mol. Its IUPAC name is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one.

Molecular Properties

Compound Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
PubChem CID171948430
Molecular FormulaC24H39NO3Si
Molecular Weight417.67 g/mol
Exact Mass417.27
IUPAC Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H39NO3Si/c1-24(2,3)29(4,5)28-13-9-12-23(26)20-14-21-17-27-18-22(15-20)25(21)16-19-10-7-6-8-11-19/h6-8,10-11,20-22H,9,12-18H2,1-5H3
InChIKeyZXQNYJHNKXINLD-UHFFFAOYSA-N
XLogP5.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.67
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one
CID 171941653
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
CID 171945356
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
CID 171938469
6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
CID 171937813
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 171937694
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
CID 171949164
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3,3-diethoxypropan-1-one
CID 171945307
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone
CID 171945481
tert-butyl 7-(5-phenylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941284
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone
CID 171950745
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(6-methoxy-3-pyridinyl)methanone
CID 171943565

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one?
The IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one (CID 171948430) is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one.
What is the SMILES notation for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one?
The canonical SMILES for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one is CC(C)(C)[Si](C)(C)OCCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one?
The InChIKey is ZXQNYJHNKXINLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3Si/c1-24(2,3)29(4,5)28-13-9-12-23(26)20-14-21-17-27-18-22(15-20)25(21)16-19-10-7-6-8-11-19/h6-8,10-11,20-22H,9,12-18H2,1-5H3.
What are the key properties of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one?
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one has a molecular weight of 417.67 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one is sourced from PubChem (CID 171948430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).