1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one

C19H27NO3 — CID 171938469

IUPAC1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-22-9-8-19(21)16-10-17-13-23-14-18(11-16)20(17)12-15-6-4-3-5-7-15/h3-7,16-18H,2,8-14H2,1H3
InChIKeyAMQJGHJHDBDBIQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.66
Rot. Bonds7

About 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one (PubChem CID 171938469) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
PubChem CID171938469
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-22-9-8-19(21)16-10-17-13-23-14-18(11-16)20(17)12-15-6-4-3-5-7-15/h3-7,16-18H,2,8-14H2,1H3
InChIKeyAMQJGHJHDBDBIQ-UHFFFAOYSA-N
XLogP2.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[tert-butyl(dimethyl)silyl]oxypropan-1-one
CID 171941653
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)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
CID 171948430
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-(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
3-(2-ethoxyethoxy)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
CID 171945281
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
CID 171949164
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(2,3-dimethylphenyl)methanone
CID 171944547

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one?
The IUPAC name of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one (CID 171938469) is 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one.
What is the SMILES notation for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one?
The canonical SMILES for 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one is CCOCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one?
The InChIKey is AMQJGHJHDBDBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-22-9-8-19(21)16-10-17-13-23-14-18(11-16)20(17)12-15-6-4-3-5-7-15/h3-7,16-18H,2,8-14H2,1H3.
What are the key properties of 1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one?
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one has a molecular weight of 317.43 g/mol, XLogP of 2.66, 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-ethoxypropan-1-one is sourced from PubChem (CID 171938469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).