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

C18H23NO5S — CID 2802914

IUPACethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)C2=O
InChIInChI=1S/C18H23NO5S/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/h4-7,13-15H,3,8-11H2,1-2H3
InChIKeyIYNUVJINQWFTIF-UHFFFAOYSA-N
MW365.45 g/mol
LogP1.77
Rot. Bonds4

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

ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 2802914) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID2802914
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Nameethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)C2=O
InChIInChI=1S/C18H23NO5S/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/h4-7,13-15H,3,8-11H2,1-2H3
InChIKeyIYNUVJINQWFTIF-UHFFFAOYSA-N
XLogP1.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
3-(4-Methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 12477666
tert-butyl 2-[(2R,4R)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 11234849
Ethyl 1-[(4-acetylphenyl)sulfonyl]-3-benzyl-3-piperidinecarboxylate
CID 45175121
7-Carbethoxy-9-hydroxy-3-p-toluenesulfonyl-3-azabicylco[3.3.1]nonane
CID 611306
6-Hydroxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-9-one
CID 12397430
3-[(4-Methylphenyl)sulfonyl]-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 12477650
Ethyl 3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 12477652
Ethyl 4-oxo-1-tosylpiperidine-3-carboxylate
CID 13355956
Ethyl 3'-(4-methylphenyl)sulfonylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylate
CID 59053801
methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
CID 59214093
methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,5,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
CID 90901713

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (CID 2802914) is ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is CCOC(=O)C1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)C2=O.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is IYNUVJINQWFTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/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/h4-7,13-15H,3,8-11H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 2802914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).