2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C22H31NO3 — CID 2446803

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COc2cccc3c2OC(C)(C)C3)C1
InChIInChI=1S/C22H31NO3/c1-20(2)10-16-11-22(5,13-20)14-23(16)18(24)12-25-17-8-6-7-15-9-21(3,4)26-19(15)17/h6-8,16H,9-14H2,1-5H3/t16-,22-/m0/s1
InChIKeyHLTGKSQPZKFNNC-AOMKIAJQSA-N
MW357.49 g/mol
LogP4.21
Rot. Bonds3

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 2446803) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID2446803
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COc2cccc3c2OC(C)(C)C3)C1
InChIInChI=1S/C22H31NO3/c1-20(2)10-16-11-22(5,13-20)14-23(16)18(24)12-25-17-8-6-7-15-9-21(3,4)26-19(15)17/h6-8,16H,9-14H2,1-5H3/t16-,22-/m0/s1
InChIKeyHLTGKSQPZKFNNC-AOMKIAJQSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Related Compounds

N-[2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethoxy]phenyl]acetamide
CID 4552560
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
CID 122273090
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113051
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297087
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
(2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945575
1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833891
(2S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,3-dihydroindole-2-carboxamide
CID 41428895

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 2446803) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COc2cccc3c2OC(C)(C)C3)C1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is HLTGKSQPZKFNNC-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H31NO3/c1-20(2)10-16-11-22(5,13-20)14-23(16)18(24)12-25-17-8-6-7-15-9-21(3,4)26-19(15)17/h6-8,16H,9-14H2,1-5H3/t16-,22-/m0/s1.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 357.49 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 2446803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).