(1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane

C26H52N2 — CID 161198486

IUPAC(1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane
SMILESCC.CC(C)(C)C1[C@@H]2C[C@@H]2CN1C(C)(C)C.C[C@@H]1C[C@@]2(C)C[C@H]2N1C(C)(C)C
InChIInChI=1S/C13H25N.C11H21N.C2H6/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-8-6-11(5)7-9(11)12(8)10(2,3)4;1-2/h9-11H,7-8H2,1-6H3;8-9H,6-7H2,1-5H3;1-2H3/t9-,10-,11?;8-,9-,11+;/m11./s1
InChIKeyUURAPICXQWVQKB-JJPSMUQNSA-N
MW392.72 g/mol
LogP6.84
Rot. Bonds

About (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane

(1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane (PubChem CID 161198486) has the molecular formula C26H52N2 and a molecular weight of 392.72 g/mol. Its IUPAC name is (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane.

Molecular Properties

Compound Name(1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane
PubChem CID161198486
Molecular FormulaC26H52N2
Molecular Weight392.72 g/mol
Exact Mass392.41
IUPAC Name(1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane
SMILESCC.CC(C)(C)C1[C@@H]2C[C@@H]2CN1C(C)(C)C.C[C@@H]1C[C@@]2(C)C[C@H]2N1C(C)(C)C
InChIInChI=1S/C13H25N.C11H21N.C2H6/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-8-6-11(5)7-9(11)12(8)10(2,3)4;1-2/h9-11H,7-8H2,1-6H3;8-9H,6-7H2,1-5H3;1-2H3/t9-,10-,11?;8-,9-,11+;/m11./s1
InChIKeyUURAPICXQWVQKB-JJPSMUQNSA-N
XLogP6.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.72
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane?
The IUPAC name of (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane (CID 161198486) is (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane.
What is the SMILES notation for (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane?
The canonical SMILES for (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane is CC.CC(C)(C)C1[C@@H]2C[C@@H]2CN1C(C)(C)C.C[C@@H]1C[C@@]2(C)C[C@H]2N1C(C)(C)C.
What is the InChIKey of (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane?
The InChIKey is UURAPICXQWVQKB-JJPSMUQNSA-N. The full InChI is InChI=1S/C13H25N.C11H21N.C2H6/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-8-6-11(5)7-9(11)12(8)10(2,3)4;1-2/h9-11H,7-8H2,1-6H3;8-9H,6-7H2,1-5H3;1-2H3/t9-,10-,11?;8-,9-,11+;/m11./s1.
What are the key properties of (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane?
(1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane has a molecular weight of 392.72 g/mol, XLogP of 6.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-2-tert-butyl-3,5-dimethyl-2-azabicyclo[3.1.0]hexane;(1R,5S)-2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;ethane is sourced from PubChem (CID 161198486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).