(1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane

C22H27N — CID 166708556

IUPAC(1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)c1cccc(C2[C@H]3CN(Cc4ccccc4)C[C@@H]23)c1
InChIInChI=1S/C22H27N/c1-22(2,3)18-11-7-10-17(12-18)21-19-14-23(15-20(19)21)13-16-8-5-4-6-9-16/h4-12,19-21H,13-15H2,1-3H3/t19-,20+,21?
InChIKeyFMAUUNQVBLRDAQ-WCRBZPEASA-N
MW305.47 g/mol
LogP4.83
Rot. Bonds3

About (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 166708556) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID166708556
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name(1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)c1cccc(C2[C@H]3CN(Cc4ccccc4)C[C@@H]23)c1
InChIInChI=1S/C22H27N/c1-22(2,3)18-11-7-10-17(12-18)21-19-14-23(15-20(19)21)13-16-8-5-4-6-9-16/h4-12,19-21H,13-15H2,1-3H3/t19-,20+,21?
InChIKeyFMAUUNQVBLRDAQ-WCRBZPEASA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3,5-dimethyl-4-phenylpiperidine
CID 141122584
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzyl-3-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 3049036
(3R,5R)-1-benzyl-5-phenylpiperidin-3-ol
CID 12900714
4-tert-butyl-1-[(3-tert-butylphenyl)methyl]piperidine
CID 153484507
[3-[(3-phenylazetidin-1-yl)methyl]phenyl]methanol
CID 104549638
3-benzyl-6-phenyl-3-azabicyclo[3.2.0]heptane
CID 19963621
[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 68909864
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
3-benzyl-N-propyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 130855630
3-tert-butyl-1-[(3-chlorophenyl)methyl]azetidine
CID 164927220

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane (CID 166708556) is (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane is CC(C)(C)c1cccc(C2[C@H]3CN(Cc4ccccc4)C[C@@H]23)c1.
What is the InChIKey of (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is FMAUUNQVBLRDAQ-WCRBZPEASA-N. The full InChI is InChI=1S/C22H27N/c1-22(2,3)18-11-7-10-17(12-18)21-19-14-23(15-20(19)21)13-16-8-5-4-6-9-16/h4-12,19-21H,13-15H2,1-3H3/t19-,20+,21?.
What are the key properties of (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 305.47 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-benzyl-6-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 166708556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).