3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane

C14H27N — CID 126576784

IUPAC3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
SMILESCC(C)(C)C1CC2CC2CN1C(C)(C)C
InChIInChI=1S/C14H27N/c1-13(2,3)12-8-10-7-11(10)9-15(12)14(4,5)6/h10-12H,7-9H2,1-6H3
InChIKeySWPLYIBQFIAHNY-UHFFFAOYSA-N
MW209.38 g/mol
LogP3.54
Rot. Bonds

About 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane

3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane (PubChem CID 126576784) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
PubChem CID126576784
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Name3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane
SMILESCC(C)(C)C1CC2CC2CN1C(C)(C)C
InChIInChI=1S/C14H27N/c1-13(2,3)12-8-10-7-11(10)9-15(12)14(4,5)6/h10-12H,7-9H2,1-6H3
InChIKeySWPLYIBQFIAHNY-UHFFFAOYSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-ditert-butyl-4-fluoropyrrolidine
CID 58185605
[(5S)-1,5-ditert-butylpyrrolidin-3-yl]methanol
CID 123267586
1,3-ditert-butyl-2,2-dideuterioaziridine
CID 10920773
1,2-ditert-butylcyclopentane;1,2-ditert-butyl-4-fluoropyrrolidine
CID 159337585
3-tert-butyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 58403915
1-tert-butyl-2-methylaziridine
CID 15557486
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
(2S,3aS,7aS)-1,2-ditert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59701515
(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane
CID 139364543
1-tert-butyl-2,3,5-trimethylpiperidine
CID 175525228
2-tert-butyl-5-(2,3,3-trimethylbutan-2-yl)-2-azabicyclo[2.2.1]heptane
CID 164762130

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane (CID 126576784) is 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane is CC(C)(C)C1CC2CC2CN1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane?
The InChIKey is SWPLYIBQFIAHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N/c1-13(2,3)12-8-10-7-11(10)9-15(12)14(4,5)6/h10-12H,7-9H2,1-6H3.
What are the key properties of 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane?
3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane has a molecular weight of 209.38 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 126576784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).