(1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane

C13H17NO — CID 176961297

IUPAC(1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane
SMILESCc1cccc([C@@H]2NC[C@@H]3C[C@H]2O3)c1C
InChIInChI=1S/C13H17NO/c1-8-4-3-5-11(9(8)2)13-12-6-10(15-12)7-14-13/h3-5,10,12-14H,6-7H2,1-2H3/t10-,12+,13-/m0/s1
InChIKeyBQCZZVSEKNWGIU-UHTWSYAYSA-N
MW203.28 g/mol
LogP2.11
Rot. Bonds1

About (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane

(1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane (PubChem CID 176961297) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane
PubChem CID176961297
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane
SMILESCc1cccc([C@@H]2NC[C@@H]3C[C@H]2O3)c1C
InChIInChI=1S/C13H17NO/c1-8-4-3-5-11(9(8)2)13-12-6-10(15-12)7-14-13/h3-5,10,12-14H,6-7H2,1-2H3/t10-,12+,13-/m0/s1
InChIKeyBQCZZVSEKNWGIU-UHTWSYAYSA-N
XLogP2.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane?
The IUPAC name of (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane (CID 176961297) is (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane is Cc1cccc([C@@H]2NC[C@@H]3C[C@H]2O3)c1C.
What is the InChIKey of (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane?
The InChIKey is BQCZZVSEKNWGIU-UHTWSYAYSA-N. The full InChI is InChI=1S/C13H17NO/c1-8-4-3-5-11(9(8)2)13-12-6-10(15-12)7-14-13/h3-5,10,12-14H,6-7H2,1-2H3/t10-,12+,13-/m0/s1.
What are the key properties of (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane?
(1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane has a molecular weight of 203.28 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-(2,3-dimethylphenyl)-6-oxa-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 176961297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).