3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane

C66H133NO — CID 161214182

IUPAC3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane
SMILESCC(C)(C)C1CCC1.CC(C)(C)C1CCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CNC1.CC(C)(C)C1COC1
InChIInChI=1S/4C9H18.2C8H16.C7H15N.C7H14O/c4*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-4-6-7;2*1-7(2,3)6-4-8-5-6/h4*8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;6,8H,4-5H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyUWQDWRYQDDYLJE-UHFFFAOYSA-N
MW956.80 g/mol
LogP21.49
Rot. Bonds

About 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane

3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane (PubChem CID 161214182) has the molecular formula C66H133NO and a molecular weight of 956.80 g/mol. Its IUPAC name is 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane.

Molecular Properties

Compound Name3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane
PubChem CID161214182
Molecular FormulaC66H133NO
Molecular Weight956.80 g/mol
Exact Mass956.04
IUPAC Name3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane
SMILESCC(C)(C)C1CCC1.CC(C)(C)C1CCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CNC1.CC(C)(C)C1COC1
InChIInChI=1S/4C9H18.2C8H16.C7H15N.C7H14O/c4*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-4-6-7;2*1-7(2,3)6-4-8-5-6/h4*8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;6,8H,4-5H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyUWQDWRYQDDYLJE-UHFFFAOYSA-N
XLogP21.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.80
LogP ≤ 521.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butylazetidine;bis(tert-butylcyclobutane);tert-butylcyclopentane;3-tert-butyloxetane;2-tert-butyloxolane;3-tert-butyloxolane;3-tert-butylpyrrolidine
CID 167606183
tert-butylcyclobutane;tert-butylcyclohexane;ethane
CID 167597631
5-tert-butyl-1,3-oxazinane
CID 155120903
tert-butylcyclopentadecane
CID 164774831
1,4-ditert-butylcycloheptane
CID 58579546
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
5-tert-butyl-1,3-diazinane
CID 153432359
(3R)-3-tert-butylpiperidine
CID 59772800
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;ethane;methane
CID 160918064
tert-butylcyclobutane;bis(tert-butylcyclohexane);2-tert-butylpiperidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine
CID 164979916
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopropane;3-tert-butyloxane;3-tert-butyloxolane;2,2-dimethylpropylcyclopropane;3-(2,2-dimethylpropyl)oxetane
CID 162060129
tert-butylcyclohexane;2-tert-butyloxane;3-tert-butyloxane
CID 157181947

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane?
The IUPAC name of 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane (CID 161214182) is 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane.
What is the SMILES notation for 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane?
The canonical SMILES for 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane is CC(C)(C)C1CCC1.CC(C)(C)C1CCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CNC1.CC(C)(C)C1COC1.
What is the InChIKey of 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane?
The InChIKey is UWQDWRYQDDYLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H18.2C8H16.C7H15N.C7H14O/c4*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-4-6-7;2*1-7(2,3)6-4-8-5-6/h4*8H,4-7H2,1-3H3;2*7H,4-6H2,1-3H3;6,8H,4-5H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane?
3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane has a molecular weight of 956.80 g/mol, XLogP of 21.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylazetidine;bis(tert-butylcyclobutane);tetrakis(tert-butylcyclopentane);3-tert-butyloxetane is sourced from PubChem (CID 161214182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).