ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate

C22H27NO4S — CID 24749434

IUPACethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate
SMILESCCOC(=O)CC1CC[C@H]2C=C[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)CC3=C12
InChIInChI=1S/C22H27NO4S/c1-3-27-21(24)12-17-8-6-16-7-9-18-13-23(14-20(18)22(16)17)28(25,26)19-10-4-15(2)5-11-19/h4-5,7,9-11,16-18H,3,6,8,12-14H2,1-2H3/t16-,17?,18-/m0/s1
InChIKeyBJACVGVCJLKUEU-RGBJRUIASA-N
MW401.53 g/mol
LogP3.46
Rot. Bonds5

About ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate

ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate (PubChem CID 24749434) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate
PubChem CID24749434
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate
SMILESCCOC(=O)CC1CC[C@H]2C=C[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)CC3=C12
InChIInChI=1S/C22H27NO4S/c1-3-27-21(24)12-17-8-6-16-7-9-18-13-23(14-20(18)22(16)17)28(25,26)19-10-4-15(2)5-11-19/h4-5,7,9-11,16-18H,3,6,8,12-14H2,1-2H3/t16-,17?,18-/m0/s1
InChIKeyBJACVGVCJLKUEU-RGBJRUIASA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl]-N,4-dimethylbenzenesulfonamide
CID 11120863
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
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Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-3-yl)acetate
CID 177217720
Methyl 2-(1-tosyl-1-azaspiro[4.4]nonan-2-yl)acetate
CID 177217747
ethyl (1S,3S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11336215
methyl (4aS,6R,7R,7aR)-3,6-bis(ethenyl)-1-(4-methylphenyl)sulfonyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-7-carboxylate
CID 11961880
Methyl 3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73154403
Methyl 3-[but-3-enyl-(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73154405
4,7-dimethyl-2-(4-methylphenyl)sulfonylspiro[3,5-dihydro-1H-isoindole-6,3'-oxolane]-2'-one
CID 73170732
Trimethyl 4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,8,8a,8b-hexahydrocyclopenta[e]isoindole-5,7,7-tricarboxylate
CID 73407879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate (CID 24749434) is ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate is CCOC(=O)CC1CC[C@H]2C=C[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)CC3=C12.
What is the InChIKey of ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate?
The InChIKey is BJACVGVCJLKUEU-RGBJRUIASA-N. The full InChI is InChI=1S/C22H27NO4S/c1-3-27-21(24)12-17-8-6-16-7-9-18-13-23(14-20(18)22(16)17)28(25,26)19-10-4-15(2)5-11-19/h4-5,7,9-11,16-18H,3,6,8,12-14H2,1-2H3/t16-,17?,18-/m0/s1.
What are the key properties of ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate?
ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate has a molecular weight of 401.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5aS)-2-(4-methylphenyl)sulfonyl-3,3a,5a,6,7,8-hexahydro-1H-cyclopenta[e]isoindol-8-yl]acetate is sourced from PubChem (CID 24749434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).