(1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane

C14H19NO2 — CID 10036969

IUPAC(1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane
SMILESC[C@H]1COC[C@@H]2C[C@H]1ON2Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-11-9-16-10-13-7-14(11)17-15(13)8-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t11-,13-,14+/m0/s1
InChIKeyIANURMDAURRAHO-FPMFFAJLSA-N
MW233.31 g/mol
LogP2.23
Rot. Bonds2

About (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane

(1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane (PubChem CID 10036969) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane
PubChem CID10036969
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane
SMILESC[C@H]1COC[C@@H]2C[C@H]1ON2Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-11-9-16-10-13-7-14(11)17-15(13)8-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t11-,13-,14+/m0/s1
InChIKeyIANURMDAURRAHO-FPMFFAJLSA-N
XLogP2.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane?
The IUPAC name of (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane (CID 10036969) is (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane is C[C@H]1COC[C@@H]2C[C@H]1ON2Cc1ccccc1.
What is the InChIKey of (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane?
The InChIKey is IANURMDAURRAHO-FPMFFAJLSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-9-16-10-13-7-14(11)17-15(13)8-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t11-,13-,14+/m0/s1.
What are the key properties of (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane?
(1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane has a molecular weight of 233.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 10036969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).