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

C16H21Cl2NO — CID 25210876

IUPAC(1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)OCCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C16H21Cl2NO/c1-10(2)20-6-5-16(12-8-19-9-13(12)16)11-3-4-14(17)15(18)7-11/h3-4,7,10,12-13,19H,5-6,8-9H2,1-2H3/t12-,13+,16?
InChIKeyKXLJVOFBGQNGTJ-OCZCAGDBSA-N
MW314.26 g/mol
LogP3.90
Rot. Bonds5

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

(1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 25210876) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID25210876
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)OCCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C16H21Cl2NO/c1-10(2)20-6-5-16(12-8-19-9-13(12)16)11-3-4-14(17)15(18)7-11/h3-4,7,10,12-13,19H,5-6,8-9H2,1-2H3/t12-,13+,16?
InChIKeyKXLJVOFBGQNGTJ-OCZCAGDBSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane (CID 25210876) is (1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane is CC(C)OCCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21.
What is the InChIKey of (1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is KXLJVOFBGQNGTJ-OCZCAGDBSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-10(2)20-6-5-16(12-8-19-9-13(12)16)11-3-4-14(17)15(18)7-11/h3-4,7,10,12-13,19H,5-6,8-9H2,1-2H3/t12-,13+,16?.
What are the key properties of (1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 314.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(3,4-dichlorophenyl)-6-(2-propan-2-yloxyethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 25210876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).