(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane

C13H15Cl2NO — CID 45379828

IUPAC(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10-,13+/m0/s1
InChIKeyRMFDASBXQBLDIL-OUJBWJOFSA-N
MW272.18 g/mol
LogP2.73
Rot. Bonds3

About (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane

(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 45379828) has the molecular formula C13H15Cl2NO and a molecular weight of 272.18 g/mol. Its IUPAC name is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID45379828
Molecular FormulaC13H15Cl2NO
Molecular Weight272.18 g/mol
Exact Mass271.05
IUPAC Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10-,13+/m0/s1
InChIKeyRMFDASBXQBLDIL-OUJBWJOFSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 45379828) is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane is COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is RMFDASBXQBLDIL-OUJBWJOFSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10-,13+/m0/s1.
What are the key properties of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane?
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 272.18 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 45379828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).