(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane

C13H17NO — CID 71244864

IUPAC(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
SMILESc1ccc(CN2CC[C@H]3OC[C@H]3C2)cc1
InChIInChI=1S/C13H17NO/c1-2-4-11(5-3-1)8-14-7-6-13-12(9-14)10-15-13/h1-5,12-13H,6-10H2/t12-,13-/m1/s1
InChIKeyCIVXAQOHHGZXDZ-CHWSQXEVSA-N
MW203.29 g/mol
LogP1.91
Rot. Bonds2

About (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane

(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane (PubChem CID 71244864) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
PubChem CID71244864
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
SMILESc1ccc(CN2CC[C@H]3OC[C@H]3C2)cc1
InChIInChI=1S/C13H17NO/c1-2-4-11(5-3-1)8-14-7-6-13-12(9-14)10-15-13/h1-5,12-13H,6-10H2/t12-,13-/m1/s1
InChIKeyCIVXAQOHHGZXDZ-CHWSQXEVSA-N
XLogP1.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5S,8R)-3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
CID 98010122
(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
CID 10378994
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(4aS,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
CID 124833174
CID 58171508
CID 58171508
1-benzyl-4-(1,3-dioxolan-2-yl)piperidine
CID 72714001
(4aS,8aS)-3,7-dibenzyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazine
CID 10853443
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
1-benzyl-3,6-dihydro-2H-pyridine;tris(3-benzyl-7-oxa-3-azabicyclo[4.1.0]heptane)
CID 162168565
(2R,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide
CID 53360331
(4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
CID 59448444
(4aS,10bS)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine;(4aS,10bR)-2-benzyl-7-chloro-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
CID 160758551

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane?
The IUPAC name of (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane (CID 71244864) is (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane.
What is the SMILES notation for (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane?
The canonical SMILES for (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane is c1ccc(CN2CC[C@H]3OC[C@H]3C2)cc1.
What is the InChIKey of (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane?
The InChIKey is CIVXAQOHHGZXDZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-4-11(5-3-1)8-14-7-6-13-12(9-14)10-15-13/h1-5,12-13H,6-10H2/t12-,13-/m1/s1.
What are the key properties of (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane?
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane has a molecular weight of 203.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane is sourced from PubChem (CID 71244864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).