(3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

C17H25NO — CID 7333136

IUPAC(3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESCC(C)(C)c1ccc([C@@]2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C17H25NO/c1-16(2,3)13-4-6-14(7-5-13)17(19)12-18-10-8-15(17)9-11-18/h4-7,15,19H,8-12H2,1-3H3/t17-/m0/s1
InChIKeyNFJBXNHLIUNIMJ-KRWDZBQOSA-N
MW259.39 g/mol
LogP2.90
Rot. Bonds1

About (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

(3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 7333136) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID7333136
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESCC(C)(C)c1ccc([C@@]2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C17H25NO/c1-16(2,3)13-4-6-14(7-5-13)17(19)12-18-10-8-15(17)9-11-18/h4-7,15,19H,8-12H2,1-3H3/t17-/m0/s1
InChIKeyNFJBXNHLIUNIMJ-KRWDZBQOSA-N
XLogP2.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 7333136) is (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol is CC(C)(C)c1ccc([C@@]2(O)CN3CCC2CC3)cc1.
What is the InChIKey of (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is NFJBXNHLIUNIMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO/c1-16(2,3)13-4-6-14(7-5-13)17(19)12-18-10-8-15(17)9-11-18/h4-7,15,19H,8-12H2,1-3H3/t17-/m0/s1.
What are the key properties of (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 259.39 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-tert-butylphenyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 7333136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).