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

C16H19Cl2NO — CID 25210873

IUPAC(1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(C2(COCC3CC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIInChI=1S/C16H19Cl2NO/c17-14-4-3-11(5-15(14)18)16(9-20-8-10-1-2-10)12-6-19-7-13(12)16/h3-5,10,12-13,19H,1-2,6-9H2/t12-,13+,16?
InChIKeyMYVJXQAAFVJXRY-OCZCAGDBSA-N
MW312.24 g/mol
LogP3.51
Rot. Bonds5

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

(1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 25210873) has the molecular formula C16H19Cl2NO and a molecular weight of 312.24 g/mol. Its IUPAC name is (1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID25210873
Molecular FormulaC16H19Cl2NO
Molecular Weight312.24 g/mol
Exact Mass311.08
IUPAC Name(1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(C2(COCC3CC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIInChI=1S/C16H19Cl2NO/c17-14-4-3-11(5-15(14)18)16(9-20-8-10-1-2-10)12-6-19-7-13(12)16/h3-5,10,12-13,19H,1-2,6-9H2/t12-,13+,16?
InChIKeyMYVJXQAAFVJXRY-OCZCAGDBSA-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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Related Compounds

Rel-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24802842
6-(3,4-Dichlorophenyl)-1-[1-(methyloxy)-3-buten-1-YL]-3-azabicyclo[4.1.0]heptane (diastereomeric mix)
CID 49799108
6-(3,4-Dichlorophenyl)-1-[(ethyloxy)methyl]-3-azabicyclo[4.1.0]-heptane (enantiomeric mix)
CID 24803010
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025581
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025776
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025778
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025782
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025977
(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025978
(1S,5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025979
exo-6-[(Cyclobutyloxy)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25210603
exo-6-(3,4-Dichlorophenyl)-6-{[(2,2,2-trifluoroethyl)oxy]methyl}-3-azabicyclo[3.1.0]hexane
CID 25210604

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (CID 25210873) is (1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is Clc1ccc(C2(COCC3CC3)[C@@H]3CNC[C@@H]32)cc1Cl.
What is the InChIKey of (1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is MYVJXQAAFVJXRY-OCZCAGDBSA-N. The full InChI is InChI=1S/C16H19Cl2NO/c17-14-4-3-11(5-15(14)18)16(9-20-8-10-1-2-10)12-6-19-7-13(12)16/h3-5,10,12-13,19H,1-2,6-9H2/t12-,13+,16?.
What are the key properties of (1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-(cyclopropylmethoxymethyl)-6-(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 (1R,5S)-6-(cyclopropylmethoxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 25210873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).