1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane

C27H54N2 — CID 159702523

IUPAC1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane
SMILESCC(C)(C)C1CC2(C1)CC(C(C)(C)C)C2.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H28.C12H26N2/c1-13(2,3)11-7-15(8-11)9-12(10-15)14(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11-12H,7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyMXUMTNHXDIMJQB-UHFFFAOYSA-N
MW406.74 g/mol
LogP7.09
Rot. Bonds

About 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane

1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane (PubChem CID 159702523) has the molecular formula C27H54N2 and a molecular weight of 406.74 g/mol. Its IUPAC name is 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane.

Molecular Properties

Compound Name1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane
PubChem CID159702523
Molecular FormulaC27H54N2
Molecular Weight406.74 g/mol
Exact Mass406.43
IUPAC Name1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane
SMILESCC(C)(C)C1CC2(C1)CC(C(C)(C)C)C2.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H28.C12H26N2/c1-13(2,3)11-7-15(8-11)9-12(10-15)14(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11-12H,7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyMXUMTNHXDIMJQB-UHFFFAOYSA-N
XLogP7.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-ditert-butylspiro[3.3]heptane
CID 140647096
1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
CID 165100869
2,6-ditert-butyl-2-azaspiro[3.3]heptane;2,6-ditert-butyl-2-azaspiro[3.4]octane;2,6-ditert-butyl-6-azaspiro[3.4]octane
CID 161082636
2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;1,4-ditert-butylpiperazine
CID 159767975
1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]piperazine
CID 134335583
6-tert-butylspiro[2.4]heptane
CID 140640828
7-tert-butyl-2-fluoro-7-azaspiro[3.5]nonane
CID 154931410
1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
CID 159756767
2-tert-butyl-7-[5-(2-tert-butyl-2-azaspiro[3.5]nonan-7-yl)-2,5-dimethylhexan-2-yl]-7-azaspiro[3.5]nonane
CID 170068685
1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane
CID 159792819
1-tert-butylazepane;1-tert-butylazetidine;tert-butylcyclopentane;1-tert-butylpiperidine;ethane
CID 159819553
2-tert-butyl-8,11-dioxadispiro[3.2.47.24]tridecane
CID 171768926

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane?
The IUPAC name of 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane (CID 159702523) is 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane.
What is the SMILES notation for 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane?
The canonical SMILES for 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane is CC(C)(C)C1CC2(C1)CC(C(C)(C)C)C2.CC(C)(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane?
The InChIKey is MXUMTNHXDIMJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28.C12H26N2/c1-13(2,3)11-7-15(8-11)9-12(10-15)14(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11-12H,7-10H2,1-6H3;7-10H2,1-6H3.
What are the key properties of 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane?
1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane has a molecular weight of 406.74 g/mol, XLogP of 7.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane is sourced from PubChem (CID 159702523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).