N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine

C18H25N3O — CID 134495723

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine
SMILESCC(C)(C)c1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1
InChIInChI=1S/C18H25N3O/c1-18(2,3)13-4-5-14-16(10-13)22-20-17(14)19-15-11-21-8-6-12(15)7-9-21/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyWMHHWQHFSZCLIM-OAHLLOKOSA-N
MW299.42 g/mol
LogP3.63
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine (PubChem CID 134495723) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine
PubChem CID134495723
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine
SMILESCC(C)(C)c1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1
InChIInChI=1S/C18H25N3O/c1-18(2,3)13-4-5-14-16(10-13)22-20-17(14)19-15-11-21-8-6-12(15)7-9-21/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyWMHHWQHFSZCLIM-OAHLLOKOSA-N
XLogP3.63
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine (CID 134495723) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine is CC(C)(C)c1ccc2c(N[C@@H]3CN4CCC3CC4)noc2c1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine?
The InChIKey is WMHHWQHFSZCLIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O/c1-18(2,3)13-4-5-14-16(10-13)22-20-17(14)19-15-11-21-8-6-12(15)7-9-21/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,19,20)/t15-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine has a molecular weight of 299.42 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 134495723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).