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

C23H37NO3Si — CID 171941653

IUPAC1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H37NO3Si/c1-23(2,3)28(4,5)27-12-11-22(25)19-13-20-16-26-17-21(14-19)24(20)15-18-9-7-6-8-10-18/h6-10,19-21H,11-17H2,1-5H3
InChIKeySAZYXXZWNKJXHF-UHFFFAOYSA-N
MW403.64 g/mol
LogP4.65
Rot. Bonds7

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

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one (PubChem CID 171941653) has the molecular formula C23H37NO3Si and a molecular weight of 403.64 g/mol. Its IUPAC name is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one.

Molecular Properties

Compound Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one
PubChem CID171941653
Molecular FormulaC23H37NO3Si
Molecular Weight403.64 g/mol
Exact Mass403.25
IUPAC Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H37NO3Si/c1-23(2,3)28(4,5)27-12-11-22(25)19-13-20-16-26-17-21(14-19)24(20)15-18-9-7-6-8-10-18/h6-10,19-21H,11-17H2,1-5H3
InChIKeySAZYXXZWNKJXHF-UHFFFAOYSA-N
XLogP4.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
CID 171948430
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
CID 171938469
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)-2-(1,3-dioxolan-2-yl)ethanone
CID 171937694
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)-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
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
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
CID 171949164

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one?
The IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one (CID 171941653) is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one.
What is the SMILES notation for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one?
The canonical SMILES for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one is CC(C)(C)[Si](C)(C)OCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one?
The InChIKey is SAZYXXZWNKJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3Si/c1-23(2,3)28(4,5)27-12-11-22(25)19-13-20-16-26-17-21(14-19)24(20)15-18-9-7-6-8-10-18/h6-10,19-21H,11-17H2,1-5H3.
What are the key properties of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one?
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one has a molecular weight of 403.64 g/mol, XLogP of 4.65, 7 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)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one is sourced from PubChem (CID 171941653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).