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

C16H19Cl2NO — CID 45379946

IUPAC(1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc([C@]23CNC[C@H]2[C@@H]3COCC2CC2)cc1Cl
InChIInChI=1S/C16H19Cl2NO/c17-14-4-3-11(5-15(14)18)16-9-19-6-12(16)13(16)8-20-7-10-1-2-10/h3-5,10,12-13,19H,1-2,6-9H2/t12-,13-,16+/m0/s1
InChIKeyORUPHFRKUPILCN-HEHGZKQESA-N
MW312.24 g/mol
LogP3.51
Rot. Bonds5

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

(1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 45379946) has the molecular formula C16H19Cl2NO and a molecular weight of 312.24 g/mol. Its IUPAC name is (1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID45379946
Molecular FormulaC16H19Cl2NO
Molecular Weight312.24 g/mol
Exact Mass311.08
IUPAC Name(1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc([C@]23CNC[C@H]2[C@@H]3COCC2CC2)cc1Cl
InChIInChI=1S/C16H19Cl2NO/c17-14-4-3-11(5-15(14)18)16-9-19-6-12(16)13(16)8-20-7-10-1-2-10/h3-5,10,12-13,19H,1-2,6-9H2/t12-,13-,16+/m0/s1
InChIKeyORUPHFRKUPILCN-HEHGZKQESA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (CID 45379946) is (1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is Clc1ccc([C@]23CNC[C@H]2[C@@H]3COCC2CC2)cc1Cl.
What is the InChIKey of (1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is ORUPHFRKUPILCN-HEHGZKQESA-N. The full InChI is InChI=1S/C16H19Cl2NO/c17-14-4-3-11(5-15(14)18)16-9-19-6-12(16)13(16)8-20-7-10-1-2-10/h3-5,10,12-13,19H,1-2,6-9H2/t12-,13-,16+/m0/s1.
What are the key properties of (1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
(1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 312.24 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 45379946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).