(1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

C17H23Cl2NO — CID 45378386

IUPAC(1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCCC(C)OCCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C17H23Cl2NO/c1-3-11(2)21-7-6-17(13-9-20-10-14(13)17)12-4-5-15(18)16(19)8-12/h4-5,8,11,13-14,20H,3,6-7,9-10H2,1-2H3/t11?,13-,14+,17?
InChIKeyFSLROBKNJCTZIC-DFUFTTGPSA-N
MW328.28 g/mol
LogP4.29
Rot. Bonds6

About (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

(1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 45378386) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID45378386
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC Name(1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCCC(C)OCCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C17H23Cl2NO/c1-3-11(2)21-7-6-17(13-9-20-10-14(13)17)12-4-5-15(18)16(19)8-12/h4-5,8,11,13-14,20H,3,6-7,9-10H2,1-2H3/t11?,13-,14+,17?
InChIKeyFSLROBKNJCTZIC-DFUFTTGPSA-N
XLogP4.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

Tesofensine
CID 11370864
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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (CID 45378386) is (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is CCC(C)OCCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21.
What is the InChIKey of (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is FSLROBKNJCTZIC-DFUFTTGPSA-N. The full InChI is InChI=1S/C17H23Cl2NO/c1-3-11(2)21-7-6-17(13-9-20-10-14(13)17)12-4-5-15(18)16(19)8-12/h4-5,8,11,13-14,20H,3,6-7,9-10H2,1-2H3/t11?,13-,14+,17?.
What are the key properties of (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 328.28 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2-butan-2-yloxyethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 45378386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).