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

C18H27NO3S — CID 16724456

IUPAC(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
SMILESCOC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)13-5-9-17(10-6-13)23(20,21)19-14-7-8-15(19)12-16(11-14)22-4/h5-6,9-10,14-16H,7-8,11-12H2,1-4H3/t14-,15+,16?
InChIKeyWBICJTMCMWVMAJ-XYPWUTKMSA-N
MW337.49 g/mol
LogP3.31
Rot. Bonds3

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

(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane (PubChem CID 16724456) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
PubChem CID16724456
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
SMILESCOC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-18(2,3)13-5-9-17(10-6-13)23(20,21)19-14-7-8-15(19)12-16(11-14)22-4/h5-6,9-10,14-16H,7-8,11-12H2,1-4H3/t14-,15+,16?
InChIKeyWBICJTMCMWVMAJ-XYPWUTKMSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane (CID 16724456) is (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane is COC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
The InChIKey is WBICJTMCMWVMAJ-XYPWUTKMSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2,3)13-5-9-17(10-6-13)23(20,21)19-14-7-8-15(19)12-16(11-14)22-4/h5-6,9-10,14-16H,7-8,11-12H2,1-4H3/t14-,15+,16?.
What are the key properties of (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane has a molecular weight of 337.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 16724456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).