ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate

C18H25NO5S — CID 611306

IUPACethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)C2O
InChIInChI=1S/C18H25NO5S/c1-3-24-18(21)13-8-14-10-19(11-15(9-13)17(14)20)25(22,23)16-6-4-12(2)5-7-16/h4-7,13-15,17,20H,3,8-11H2,1-2H3
InChIKeyPUMMMBVVXISFMF-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.57
Rot. Bonds4

About ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate

ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 611306) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID611306
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nameethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)C2O
InChIInChI=1S/C18H25NO5S/c1-3-24-18(21)13-8-14-10-19(11-15(9-13)17(14)20)25(22,23)16-6-4-12(2)5-7-16/h4-7,13-15,17,20H,3,8-11H2,1-2H3
InChIKeyPUMMMBVVXISFMF-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate (CID 611306) is ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate is CCOC(=O)C1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)C2O.
What is the InChIKey of ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is PUMMMBVVXISFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-3-24-18(21)13-8-14-10-19(11-15(9-13)17(14)20)25(22,23)16-6-4-12(2)5-7-16/h4-7,13-15,17,20H,3,8-11H2,1-2H3.
What are the key properties of ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate?
ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 611306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).