2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine

C50H99FN4 — CID 161359078

IUPAC2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine
SMILESCC(C)(C)C1C2CC2CN1C(C)(C)C.CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CC2CC2N1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C
InChIInChI=1S/2C13H25N.C12H24FN.C12H25N/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-12(2,3)11-8-9-7-10(9)14(11)13(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6/h2*9-11H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;10H,7-9H2,1-6H3
InChIKeyVOXVSRQZYCAZOU-UHFFFAOYSA-N
MW775.37 g/mol
LogP12.98
Rot. Bonds

About 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine

2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine (PubChem CID 161359078) has the molecular formula C50H99FN4 and a molecular weight of 775.37 g/mol. Its IUPAC name is 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine.

Molecular Properties

Compound Name2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine
PubChem CID161359078
Molecular FormulaC50H99FN4
Molecular Weight775.37 g/mol
Exact Mass774.79
IUPAC Name2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine
SMILESCC(C)(C)C1C2CC2CN1C(C)(C)C.CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CC2CC2N1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C
InChIInChI=1S/2C13H25N.C12H24FN.C12H25N/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-12(2,3)11-8-9-7-10(9)14(11)13(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6/h2*9-11H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;10H,7-9H2,1-6H3
InChIKeyVOXVSRQZYCAZOU-UHFFFAOYSA-N
XLogP12.98
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.37
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine?
The IUPAC name of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine (CID 161359078) is 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine.
What is the SMILES notation for 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine?
The canonical SMILES for 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine is CC(C)(C)C1C2CC2CN1C(C)(C)C.CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CC2CC2N1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine?
The InChIKey is VOXVSRQZYCAZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H25N.C12H24FN.C12H25N/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-12(2,3)11-8-9-7-10(9)14(11)13(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6/h2*9-11H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;10H,7-9H2,1-6H3.
What are the key properties of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine?
2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine has a molecular weight of 775.37 g/mol, XLogP of 12.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine is sourced from PubChem (CID 161359078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).