(1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane

C15H29N — CID 177123839

IUPAC(1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane
SMILESC[C@@H]1C[C@@]2(C)CC[C@@H]1C(C)(C)N2C(C)(C)C
InChIInChI=1S/C15H29N/c1-11-10-15(7)9-8-12(11)14(5,6)16(15)13(2,3)4/h11-12H,8-10H2,1-7H3/t11-,12+,15-/m1/s1
InChIKeyRLAPIDRGIBDQLW-TYNCELHUSA-N
MW223.40 g/mol
LogP4.07
Rot. Bonds

About (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane

(1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane (PubChem CID 177123839) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane
PubChem CID177123839
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name(1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane
SMILESC[C@@H]1C[C@@]2(C)CC[C@@H]1C(C)(C)N2C(C)(C)C
InChIInChI=1S/C15H29N/c1-11-10-15(7)9-8-12(11)14(5,6)16(15)13(2,3)4/h11-12H,8-10H2,1-7H3/t11-,12+,15-/m1/s1
InChIKeyRLAPIDRGIBDQLW-TYNCELHUSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane?
The IUPAC name of (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane (CID 177123839) is (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane?
The canonical SMILES for (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane is C[C@@H]1C[C@@]2(C)CC[C@@H]1C(C)(C)N2C(C)(C)C.
What is the InChIKey of (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane?
The InChIKey is RLAPIDRGIBDQLW-TYNCELHUSA-N. The full InChI is InChI=1S/C15H29N/c1-11-10-15(7)9-8-12(11)14(5,6)16(15)13(2,3)4/h11-12H,8-10H2,1-7H3/t11-,12+,15-/m1/s1.
What are the key properties of (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane?
(1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane has a molecular weight of 223.40 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-2-tert-butyl-1,3,3,5-tetramethyl-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 177123839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).