2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane

C25H48N2 — CID 126704182

IUPAC2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CC2C(CC(C)(C)C3CCCN3C(C)(C)C)C2N1C(C)(C)C
InChIInChI=1S/C25H48N2/c1-22(2,3)20-15-17-18(21(17)27(20)24(7,8)9)16-25(10,11)19-13-12-14-26(19)23(4,5)6/h17-21H,12-16H2,1-11H3
InChIKeyPXYOSEBXZWVNKS-UHFFFAOYSA-N
MW376.67 g/mol
LogP6.20
Rot. Bonds3

About 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane

2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane (PubChem CID 126704182) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane
PubChem CID126704182
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CC2C(CC(C)(C)C3CCCN3C(C)(C)C)C2N1C(C)(C)C
InChIInChI=1S/C25H48N2/c1-22(2,3)20-15-17-18(21(17)27(20)24(7,8)9)16-25(10,11)19-13-12-14-26(19)23(4,5)6/h17-21H,12-16H2,1-11H3
InChIKeyPXYOSEBXZWVNKS-UHFFFAOYSA-N
XLogP6.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane?
The IUPAC name of 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane (CID 126704182) is 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane is CC(C)(C)C1CC2C(CC(C)(C)C3CCCN3C(C)(C)C)C2N1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane?
The InChIKey is PXYOSEBXZWVNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2/c1-22(2,3)20-15-17-18(21(17)27(20)24(7,8)9)16-25(10,11)19-13-12-14-26(19)23(4,5)6/h17-21H,12-16H2,1-11H3.
What are the key properties of 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane?
2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane has a molecular weight of 376.67 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)-2-methylpropyl]-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126704182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).