(6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane

C17H23NO2 — CID 142181955

IUPAC(6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane
SMILESCC1CC2CN(CC3COc4ccccc4O3)CC[C@H]12
InChIInChI=1S/C17H23NO2/c1-12-8-13-9-18(7-6-15(12)13)10-14-11-19-16-4-2-3-5-17(16)20-14/h2-5,12-15H,6-11H2,1H3/t12?,13?,14?,15-/m1/s1
InChIKeyCJKXMILWUAKHHD-MLGYPOCJSA-N
MW273.38 g/mol
LogP2.80
Rot. Bonds2

About (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane

(6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane (PubChem CID 142181955) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name(6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane
PubChem CID142181955
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane
SMILESCC1CC2CN(CC3COc4ccccc4O3)CC[C@H]12
InChIInChI=1S/C17H23NO2/c1-12-8-13-9-18(7-6-15(12)13)10-14-11-19-16-4-2-3-5-17(16)20-14/h2-5,12-15H,6-11H2,1H3/t12?,13?,14?,15-/m1/s1
InChIKeyCJKXMILWUAKHHD-MLGYPOCJSA-N
XLogP2.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane with MolForge

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Related Compounds

(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 104977057
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 65448473
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 55170009
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4-methylimidazolidin-2-one
CID 138621618
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane?
The IUPAC name of (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane (CID 142181955) is (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane.
What is the SMILES notation for (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane?
The canonical SMILES for (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane is CC1CC2CN(CC3COc4ccccc4O3)CC[C@H]12.
What is the InChIKey of (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane?
The InChIKey is CJKXMILWUAKHHD-MLGYPOCJSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-8-13-9-18(7-6-15(12)13)10-14-11-19-16-4-2-3-5-17(16)20-14/h2-5,12-15H,6-11H2,1H3/t12?,13?,14?,15-/m1/s1.
What are the key properties of (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane?
(6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane has a molecular weight of 273.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3-azabicyclo[4.2.0]octane is sourced from PubChem (CID 142181955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).