6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane

C15H21NO2 — CID 85239567

IUPAC6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
SMILESCC1C2CC(ON2Cc2ccccc2)OC1(C)C
InChIInChI=1S/C15H21NO2/c1-11-13-9-14(17-15(11,2)3)18-16(13)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3
InChIKeyIQGLWOHQOAHAAM-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.96
Rot. Bonds2

About 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane

6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane (PubChem CID 85239567) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
PubChem CID85239567
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
SMILESCC1C2CC(ON2Cc2ccccc2)OC1(C)C
InChIInChI=1S/C15H21NO2/c1-11-13-9-14(17-15(11,2)3)18-16(13)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3
InChIKeyIQGLWOHQOAHAAM-UHFFFAOYSA-N
XLogP2.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
CID 10825587
(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
CID 139206220
(2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 100947936
(1S,2R,3S,7S,8R,9R)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
CID 102157043
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10869050
[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
CID 102157033
(3aR,5R,7aR)-1-benzyl-5-methyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 10014213
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(2-benzyl-3-cyclohexyl-1,2-oxazolidin-5-yl) acetate
CID 102406016
methyl (3S,5R)-2-benzyl-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1,2-oxazolidine-5-carboxylate
CID 101184077
(3R)-2-benzyl-3-methyl-1,2-oxazolidin-5-one
CID 13358936

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane (CID 85239567) is 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane is CC1C2CC(ON2Cc2ccccc2)OC1(C)C.
What is the InChIKey of 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane?
The InChIKey is IQGLWOHQOAHAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-13-9-14(17-15(11,2)3)18-16(13)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3.
What are the key properties of 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane?
6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane has a molecular weight of 247.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 85239567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).