ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate

C21H27NO6S — CID 85162398

IUPACethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
SMILESCCOC(=O)C12CC3CCCCC3(O1)N(CCS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C21H27NO6S/c1-3-27-19(24)20-14-16-6-4-5-11-21(16,28-20)22(18(20)23)12-13-29(25,26)17-9-7-15(2)8-10-17/h7-10,16H,3-6,11-14H2,1-2H3
InChIKeyJBBWMKQLXHSUIG-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.22
Rot. Bonds6

About ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate

ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate (PubChem CID 85162398) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate.

Molecular Properties

Compound Nameethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
PubChem CID85162398
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Nameethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
SMILESCCOC(=O)C12CC3CCCCC3(O1)N(CCS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C21H27NO6S/c1-3-27-19(24)20-14-16-6-4-5-11-21(16,28-20)22(18(20)23)12-13-29(25,26)17-9-7-15(2)8-10-17/h7-10,16H,3-6,11-14H2,1-2H3
InChIKeyJBBWMKQLXHSUIG-UHFFFAOYSA-N
XLogP2.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 90481494
cis-ethyl (1S,3S)-3-hydroxy-1-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 102000987
diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate
CID 44604160
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 55303964
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
1-[2-(4-methylphenyl)sulfonylethyl]piperidine-4-carboxamide
CID 23735152
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 11756870
ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 175505300
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate
CID 90429347
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739

Frequently Asked Questions

What is the IUPAC name of ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
The IUPAC name of ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate (CID 85162398) is ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate.
What is the SMILES notation for ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
The canonical SMILES for ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate is CCOC(=O)C12CC3CCCCC3(O1)N(CCS(=O)(=O)c1ccc(C)cc1)C2=O.
What is the InChIKey of ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
The InChIKey is JBBWMKQLXHSUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-3-27-19(24)20-14-16-6-4-5-11-21(16,28-20)22(18(20)23)12-13-29(25,26)17-9-7-15(2)8-10-17/h7-10,16H,3-6,11-14H2,1-2H3.
What are the key properties of ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[2-(4-methylphenyl)sulfonylethyl]-9-oxo-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate is sourced from PubChem (CID 85162398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).