1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone

C18H25NO4 — CID 98811797

IUPAC1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
SMILESCCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C18H25NO4/c1-3-22-18-15-7-8-16(18)23-10-9-19(15)17(20)12-13-5-4-6-14(11-13)21-2/h4-6,11,15-16,18H,3,7-10,12H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyRXQYLBJGPHTUCK-JFIYKMOQSA-N
MW319.40 g/mol
LogP2.03
Rot. Bonds5

About 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone

1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 98811797) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID98811797
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
SMILESCCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C18H25NO4/c1-3-22-18-15-7-8-16(18)23-10-9-19(15)17(20)12-13-5-4-6-14(11-13)21-2/h4-6,11,15-16,18H,3,7-10,12H2,1-2H3/t15-,16-,18-/m1/s1
InChIKeyRXQYLBJGPHTUCK-JFIYKMOQSA-N
XLogP2.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98817590
1-(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-2-thiophen-3-ylethanone
CID 131655302
(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811866
2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone
CID 124801092
1-[(4aS,6R,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 97242562
1-[(4aR,6S,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 99108063
1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone
CID 97460542
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811849
[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811848
1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98895955

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone (CID 98811797) is 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone is CCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)Cc1cccc(OC)c1.
What is the InChIKey of 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is RXQYLBJGPHTUCK-JFIYKMOQSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-22-18-15-7-8-16(18)23-10-9-19(15)17(20)12-13-5-4-6-14(11-13)21-2/h4-6,11,15-16,18H,3,7-10,12H2,1-2H3/t15-,16-,18-/m1/s1.
What are the key properties of 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone?
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 319.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 98811797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).