tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane

C88H196N8 — CID 157465865

IUPACtetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.C[C@@H]1CCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/2C13H27N.2C9H19N.4C8H17N.6C2H6/c2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;2*1-8-5-6-10(7-8)9(2,3)4;4*1-7-5-9(6-7)8(2,3)4;6*1-2/h2*11H,7-10H2,1-6H3;2*8H,5-7H2,1-4H3;4*7H,5-6H2,1-4H3;6*1-2H3/t;;2*8-;;;;;;;;;;/m..10........../s1
InChIKeyBULWMLRKJZSBPI-WPTKZGEGSA-N
MW1366.59 g/mol
LogP24.44
Rot. Bonds

About tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane

tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane (PubChem CID 157465865) has the molecular formula C88H196N8 and a molecular weight of 1366.59 g/mol. Its IUPAC name is tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane.

Molecular Properties

Compound Nametetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane
PubChem CID157465865
Molecular FormulaC88H196N8
Molecular Weight1366.59 g/mol
Exact Mass1365.56
IUPAC Nametetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.C[C@@H]1CCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/2C13H27N.2C9H19N.4C8H17N.6C2H6/c2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;2*1-8-5-6-10(7-8)9(2,3)4;4*1-7-5-9(6-7)8(2,3)4;6*1-2/h2*11H,7-10H2,1-6H3;2*8H,5-7H2,1-4H3;4*7H,5-6H2,1-4H3;6*1-2H3/t;;2*8-;;;;;;;;;;/m..10........../s1
InChIKeyBULWMLRKJZSBPI-WPTKZGEGSA-N
XLogP24.44
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.59
LogP ≤ 524.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-Di(propan-2-yl)azetidine;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;1,3-di(propan-2-yl)pyrrolidine
CID 157370694
bis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);propane
CID 157462762
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);propane
CID 157557675
2,6-Di(propan-2-yl)-2-azaspiro[3.3]heptane;1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;1,3-di(propan-2-yl)pyrrolidine
CID 158068005
Bis(1,4-ditert-butylpiperidine);bis(1,3-ditert-butylpyrrolidine)
CID 158109113
1,3-Di(propan-2-yl)azetidine;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;1,3-di(propan-2-yl)pyrrolidine
CID 158271104
1,3-Ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
CID 159252245
1,3-Dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;1-methylazetidine;1-methylpiperidine;1-methylpyrrolidine
CID 159478610
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine);ethane
CID 159510879
2,7-Di(propan-2-yl)-7-azaspiro[3.5]nonane;2,7-di(propan-2-yl)-2,7-diazaspiro[3.5]nonane;bis(2,7-di(propan-2-yl)-2,7-diazaspiro[3.4]octane)
CID 159565538
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;3,9-ditert-butyl-3,9-diazaspiro[5.5]undecane;1,4-ditert-butyl-4-methylpiperidine;bis(1,4-ditert-butylpiperidine);ethane
CID 159633091
4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
CID 159640492

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane?
The IUPAC name of tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane (CID 157465865) is tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane.
What is the SMILES notation for tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane?
The canonical SMILES for tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane is CC.CC.CC.CC.CC.CC.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.CC1CN(C(C)(C)C)C1.C[C@@H]1CCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C1.
What is the InChIKey of tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane?
The InChIKey is BULWMLRKJZSBPI-WPTKZGEGSA-N. The full InChI is InChI=1S/2C13H27N.2C9H19N.4C8H17N.6C2H6/c2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;2*1-8-5-6-10(7-8)9(2,3)4;4*1-7-5-9(6-7)8(2,3)4;6*1-2/h2*11H,7-10H2,1-6H3;2*8H,5-7H2,1-4H3;4*7H,5-6H2,1-4H3;6*1-2H3/t;;2*8-;;;;;;;;;;/m..10........../s1.
What are the key properties of tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane?
tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane has a molecular weight of 1366.59 g/mol, XLogP of 24.44, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-tert-butyl-3-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);ethane is sourced from PubChem (CID 157465865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).