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

C24H46N2 — CID 130328112

IUPAC2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CC2C(C2C(C)(C)C2CCCN2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C24H46N2/c1-21(2,3)18-15-16-19(20(16)26(18)23(7,8)9)24(10,11)17-13-12-14-25(17)22(4,5)6/h16-20H,12-15H2,1-11H3
InChIKeyKLMMAOUOOKNKIB-UHFFFAOYSA-N
MW362.65 g/mol
LogP5.81
Rot. Bonds2

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

2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane (PubChem CID 130328112) has the molecular formula C24H46N2 and a molecular weight of 362.65 g/mol. Its IUPAC name is 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane
PubChem CID130328112
Molecular FormulaC24H46N2
Molecular Weight362.65 g/mol
Exact Mass362.37
IUPAC Name2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CC2C(C2C(C)(C)C2CCCN2C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C24H46N2/c1-21(2,3)18-15-16-19(20(16)26(18)23(7,8)9)24(10,11)17-13-12-14-25(17)22(4,5)6/h16-20H,12-15H2,1-11H3
InChIKeyKLMMAOUOOKNKIB-UHFFFAOYSA-N
XLogP5.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 55.81
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)propan-2-yl]-2-azabicyclo[3.1.0]hexane?
The IUPAC name of 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane (CID 130328112) is 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane is CC(C)(C)C1CC2C(C2C(C)(C)C2CCCN2C(C)(C)C)N1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane?
The InChIKey is KLMMAOUOOKNKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2/c1-21(2,3)18-15-16-19(20(16)26(18)23(7,8)9)24(10,11)17-13-12-14-25(17)22(4,5)6/h16-20H,12-15H2,1-11H3.
What are the key properties of 2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane?
2,3-ditert-butyl-6-[2-(1-tert-butylpyrrolidin-2-yl)propan-2-yl]-2-azabicyclo[3.1.0]hexane has a molecular weight of 362.65 g/mol, XLogP of 5.81, 2 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)propan-2-yl]-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 130328112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).