2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

C17H23NO4 — CID 98057140

IUPAC2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCOCC(=O)N1[C@@H]2CC[C@H](C2)[C@H]1COc1cccc(OC)c1
InChIInChI=1S/C17H23NO4/c1-20-11-17(19)18-13-7-6-12(8-13)16(18)10-22-15-5-3-4-14(9-15)21-2/h3-5,9,12-13,16H,6-8,10-11H2,1-2H3/t12-,13-,16-/m1/s1
InChIKeyZGDFUIXCMNHQDU-XJKCOSOUSA-N
MW305.37 g/mol
LogP2.10
Rot. Bonds6

About 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 98057140) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID98057140
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCOCC(=O)N1[C@@H]2CC[C@H](C2)[C@H]1COc1cccc(OC)c1
InChIInChI=1S/C17H23NO4/c1-20-11-17(19)18-13-7-6-12(8-13)16(18)10-22-15-5-3-4-14(9-15)21-2/h3-5,9,12-13,16H,6-8,10-11H2,1-2H3/t12-,13-,16-/m1/s1
InChIKeyZGDFUIXCMNHQDU-XJKCOSOUSA-N
XLogP2.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 110211601
1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 98057142
1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110211602
3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 110211701
(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 110211607
cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211728
(2-methoxypyrimidin-5-yl)-[(3S)-3-[[3-(trifluoromethyl)phenoxy]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211641
[(1S,3R,4S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98057399
[(3R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211715
[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211700
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
CID 90591334
(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 46956369

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (CID 98057140) is 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is COCC(=O)N1[C@@H]2CC[C@H](C2)[C@H]1COc1cccc(OC)c1.
What is the InChIKey of 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is ZGDFUIXCMNHQDU-XJKCOSOUSA-N. The full InChI is InChI=1S/C17H23NO4/c1-20-11-17(19)18-13-7-6-12(8-13)16(18)10-22-15-5-3-4-14(9-15)21-2/h3-5,9,12-13,16H,6-8,10-11H2,1-2H3/t12-,13-,16-/m1/s1.
What are the key properties of 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?
2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 305.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 98057140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).