3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine

C54H111N7 — CID 159454430

IUPAC3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine
SMILESCC(C)(C)C1C2CN(C(C)(C)C)CC21.CC(C)(C)N1CCC2(CC1)CN(C(C)(C)C)C2.C[C@@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C15H30N2.2C13H28N2.C13H25N/c1-13(2,3)16-9-7-15(8-10-16)11-17(12-15)14(4,5)6;2*1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7;1-12(2,3)11-9-7-14(8-10(9)11)13(4,5)6/h7-12H2,1-6H3;2*11H,8-10H2,1-7H3;9-11H,7-8H2,1-6H3/t;2*11-;/m.10./s1
InChIKeyLTUCADHZHNIOJY-FUJJODQLSA-N
MW858.53 g/mol
LogP11.17
Rot. Bonds

About 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine

3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine (PubChem CID 159454430) has the molecular formula C54H111N7 and a molecular weight of 858.53 g/mol. Its IUPAC name is 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine.

Molecular Properties

Compound Name3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine
PubChem CID159454430
Molecular FormulaC54H111N7
Molecular Weight858.53 g/mol
Exact Mass857.89
IUPAC Name3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine
SMILESCC(C)(C)C1C2CN(C(C)(C)C)CC21.CC(C)(C)N1CCC2(CC1)CN(C(C)(C)C)C2.C[C@@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C15H30N2.2C13H28N2.C13H25N/c1-13(2,3)16-9-7-15(8-10-16)11-17(12-15)14(4,5)6;2*1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7;1-12(2,3)11-9-7-14(8-10(9)11)13(4,5)6/h7-12H2,1-6H3;2*11H,8-10H2,1-7H3;9-11H,7-8H2,1-6H3/t;2*11-;/m.10./s1
InChIKeyLTUCADHZHNIOJY-FUJJODQLSA-N
XLogP11.17
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.53
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine?
The IUPAC name of 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine (CID 159454430) is 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine.
What is the SMILES notation for 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine?
The canonical SMILES for 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine is CC(C)(C)C1C2CN(C(C)(C)C)CC21.CC(C)(C)N1CCC2(CC1)CN(C(C)(C)C)C2.C[C@@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C.
What is the InChIKey of 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine?
The InChIKey is LTUCADHZHNIOJY-FUJJODQLSA-N. The full InChI is InChI=1S/C15H30N2.2C13H28N2.C13H25N/c1-13(2,3)16-9-7-15(8-10-16)11-17(12-15)14(4,5)6;2*1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7;1-12(2,3)11-9-7-14(8-10(9)11)13(4,5)6/h7-12H2,1-6H3;2*11H,8-10H2,1-7H3;9-11H,7-8H2,1-6H3/t;2*11-;/m.10./s1.
What are the key properties of 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine?
3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine has a molecular weight of 858.53 g/mol, XLogP of 11.17, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,7-ditert-butyl-2,7-diazaspiro[3.5]nonane;(2S)-1,4-ditert-butyl-2-methylpiperazine;(2R)-1,4-ditert-butyl-2-methylpiperazine is sourced from PubChem (CID 159454430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).