2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

C17H24N2O4 — CID 135114395

IUPAC2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)c1
InChIInChI=1S/C17H24N2O4/c1-18-7-13-8-19(14(9-18)11-22-10-13)17(20)12-23-16-5-3-4-15(6-16)21-2/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyWGBXUWPAYGVEJD-KBPBESRZSA-N
MW320.39 g/mol
LogP0.86
Rot. Bonds4

About 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone

2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (PubChem CID 135114395) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
PubChem CID135114395
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)c1
InChIInChI=1S/C17H24N2O4/c1-18-7-13-8-19(14(9-18)11-22-10-13)17(20)12-23-16-5-3-4-15(6-16)21-2/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyWGBXUWPAYGVEJD-KBPBESRZSA-N
XLogP0.86
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 135110172
4-[2-(3-methoxyphenoxy)acetyl]morpholine-3-carboxylic acid
CID 119216678
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-2-ylethanone
CID 135101767
(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107346
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155909378
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 155499186
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342125
(3R,3aR,6aR)-2-[2-(3-methoxyphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469043
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone (CID 135114395) is 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is COc1cccc(OCC(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)c1.
What is the InChIKey of 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
The InChIKey is WGBXUWPAYGVEJD-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-18-7-13-8-19(14(9-18)11-22-10-13)17(20)12-23-16-5-3-4-15(6-16)21-2/h3-6,13-14H,7-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone?
2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone has a molecular weight of 320.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone is sourced from PubChem (CID 135114395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).