1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone

C18H29NO3 — CID 98323854

IUPAC1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@H]1CCCCO1)N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C18H29NO3/c20-18(12-21-11-17-3-1-2-4-22-17)19-10-15-6-13-5-14(7-15)9-16(19)8-13/h13-17H,1-12H2/t13-,14+,15?,16?,17-/m1/s1
InChIKeyBZJLNIJARLXUJN-RNONSGAXSA-N
MW307.43 g/mol
LogP2.61
Rot. Bonds4

About 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone

1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone (PubChem CID 98323854) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
PubChem CID98323854
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@H]1CCCCO1)N1CC2C[C@@H]3CC1C[C@H](C2)C3
InChIInChI=1S/C18H29NO3/c20-18(12-21-11-17-3-1-2-4-22-17)19-10-15-6-13-5-14(7-15)9-16(19)8-13/h13-17H,1-12H2/t13-,14+,15?,16?,17-/m1/s1
InChIKeyBZJLNIJARLXUJN-RNONSGAXSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
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ethyl 2-[[(2R)-oxolan-2-yl]methoxy]acetate
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tert-butyl N-[[(2S,3R)-3-methyl-1-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]piperidin-2-yl]methyl]carbamate
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1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
CID 91797351
2-(oxan-2-ylmethoxy)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70729669
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 96573319
oxan-2-ylmethyl 2-cyclohexyloxyacetate
CID 78888478
1-[(3R,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone?
The IUPAC name of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone (CID 98323854) is 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone is O=C(COC[C@H]1CCCCO1)N1CC2C[C@@H]3CC1C[C@H](C2)C3.
What is the InChIKey of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone?
The InChIKey is BZJLNIJARLXUJN-RNONSGAXSA-N. The full InChI is InChI=1S/C18H29NO3/c20-18(12-21-11-17-3-1-2-4-22-17)19-10-15-6-13-5-14(7-15)9-16(19)8-13/h13-17H,1-12H2/t13-,14+,15?,16?,17-/m1/s1.
What are the key properties of 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone?
1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone has a molecular weight of 307.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone is sourced from PubChem (CID 98323854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).