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

C19H29NO3S — CID 25164133

IUPAC(1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane
SMILESCOC1(C)C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO3S/c1-18(2,3)14-6-10-17(11-7-14)24(21,22)20-15-8-9-16(20)13-19(4,12-15)23-5/h6-7,10-11,15-16H,8-9,12-13H2,1-5H3/t15-,16+,19?
InChIKeyGVLLBSGDOGQODH-MCPYQZEQSA-N
MW351.51 g/mol
LogP3.70
Rot. Bonds3

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

(1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 25164133) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is (1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane
PubChem CID25164133
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name(1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane
SMILESCOC1(C)C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO3S/c1-18(2,3)14-6-10-17(11-7-14)24(21,22)20-15-8-9-16(20)13-19(4,12-15)23-5/h6-7,10-11,15-16H,8-9,12-13H2,1-5H3/t15-,16+,19?
InChIKeyGVLLBSGDOGQODH-MCPYQZEQSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane (CID 25164133) is (1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane is COC1(C)C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is GVLLBSGDOGQODH-MCPYQZEQSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-18(2,3)14-6-10-17(11-7-14)24(21,22)20-15-8-9-16(20)13-19(4,12-15)23-5/h6-7,10-11,15-16H,8-9,12-13H2,1-5H3/t15-,16+,19?.
What are the key properties of (1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 351.51 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-(4-tert-butylphenyl)sulfonyl-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25164133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).