(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

C17H25NO3S — CID 46880557

IUPAC(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cc1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)12-4-8-16(9-5-12)22(20,21)18-13-6-7-14(18)11-15(19)10-13/h4-5,8-9,13-15,19H,6-7,10-11H2,1-3H3/t13-,14+,15?
InChIKeyDJLICOBFOFJIQN-YIONKMFJSA-N
MW323.46 g/mol
LogP2.66
Rot. Bonds2

About (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46880557) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46880557
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cc1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)12-4-8-16(9-5-12)22(20,21)18-13-6-7-14(18)11-15(19)10-13/h4-5,8-9,13-15,19H,6-7,10-11H2,1-3H3/t13-,14+,15?
InChIKeyDJLICOBFOFJIQN-YIONKMFJSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (CID 46880557) is (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cc1.
What is the InChIKey of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is DJLICOBFOFJIQN-YIONKMFJSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-17(2,3)12-4-8-16(9-5-12)22(20,21)18-13-6-7-14(18)11-15(19)10-13/h4-5,8-9,13-15,19H,6-7,10-11H2,1-3H3/t13-,14+,15?.
What are the key properties of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 323.46 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46880557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).