(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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane

C68H133N5 — CID 158888273

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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane
SMILESCC.CC(C)(C)C1C2CC2(C)CN1C(C)(C)C.CC(C)(C)C1CC2(C)CC2N1C(C)(C)C.CC(C)(C)C1[C@@H]2C[C@@H]2CN1C(C)(C)C.CC(C)(C)C1[C@@H]2C[C@]2(C)CN1C(C)(C)C.C[C@@H]1C[C@@]2(C)C[C@H]2N1C(C)(C)C
InChIInChI=1S/3C14H27N.C13H25N.C11H21N.C2H6/c2*1-12(2,3)11-10-8-14(10,7)9-15(11)13(4,5)6;1-12(2,3)10-8-14(7)9-11(14)15(10)13(4,5)6;1-12(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/h3*10-11H,8-9H2,1-7H3;9-11H,7-8H2,1-6H3;8-9H,6-7H2,1-5H3;1-2H3/t10-,11?,14+;;;9-,10-,11?;8-,9-,11+;/m0..11./s1
InChIKeyJDWZLBLVWTZZDY-SEDPVNCWSA-N
MW1020.85 g/mol
LogP17.60
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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane (PubChem CID 158888273) has the molecular formula C68H133N5 and a molecular weight of 1020.85 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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane
PubChem CID158888273
Molecular FormulaC68H133N5
Molecular Weight1020.85 g/mol
Exact Mass1020.06
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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane
SMILESCC.CC(C)(C)C1C2CC2(C)CN1C(C)(C)C.CC(C)(C)C1CC2(C)CC2N1C(C)(C)C.CC(C)(C)C1[C@@H]2C[C@@H]2CN1C(C)(C)C.CC(C)(C)C1[C@@H]2C[C@]2(C)CN1C(C)(C)C.C[C@@H]1C[C@@]2(C)C[C@H]2N1C(C)(C)C
InChIInChI=1S/3C14H27N.C13H25N.C11H21N.C2H6/c2*1-12(2,3)11-10-8-14(10,7)9-15(11)13(4,5)6;1-12(2,3)10-8-14(7)9-11(14)15(10)13(4,5)6;1-12(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/h3*10-11H,8-9H2,1-7H3;9-11H,7-8H2,1-6H3;8-9H,6-7H2,1-5H3;1-2H3/t10-,11?,14+;;;9-,10-,11?;8-,9-,11+;/m0..11./s1
InChIKeyJDWZLBLVWTZZDY-SEDPVNCWSA-N
XLogP17.60
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.85
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane (CID 158888273) 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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane is CC.CC(C)(C)C1C2CC2(C)CN1C(C)(C)C.CC(C)(C)C1CC2(C)CC2N1C(C)(C)C.CC(C)(C)C1[C@@H]2C[C@@H]2CN1C(C)(C)C.CC(C)(C)C1[C@@H]2C[C@]2(C)CN1C(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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane?
The InChIKey is JDWZLBLVWTZZDY-SEDPVNCWSA-N. The full InChI is InChI=1S/3C14H27N.C13H25N.C11H21N.C2H6/c2*1-12(2,3)11-10-8-14(10,7)9-15(11)13(4,5)6;1-12(2,3)10-8-14(7)9-11(14)15(10)13(4,5)6;1-12(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/h3*10-11H,8-9H2,1-7H3;9-11H,7-8H2,1-6H3;8-9H,6-7H2,1-5H3;1-2H3/t10-,11?,14+;;;9-,10-,11?;8-,9-,11+;/m0..11./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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane has a molecular weight of 1020.85 g/mol, XLogP of 17.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 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;(1S,5R)-3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-5-methyl-2-azabicyclo[3.1.0]hexane;3,4-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane;ethane is sourced from PubChem (CID 158888273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).