diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate

C21H23NO5S — CID 139058358

IUPACdiethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2C=C[C@@H](C2)[C@]1(C#N)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO5S/c1-4-26-18(23)21(19(24)27-5-2)16-9-8-15(12-16)20(21,13-22)28(25)17-10-6-14(3)7-11-17/h6-11,15-16H,4-5,12H2,1-3H3/t15-,16+,20-,28-/m0/s1
InChIKeyXFIUTSKPZATWQQ-AIQFOMFISA-N
MW401.48 g/mol
LogP2.68
Rot. Bonds6

About diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate

diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (PubChem CID 139058358) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
PubChem CID139058358
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namediethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]2C=C[C@@H](C2)[C@]1(C#N)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO5S/c1-4-26-18(23)21(19(24)27-5-2)16-9-8-15(12-16)20(21,13-22)28(25)17-10-6-14(3)7-11-17/h6-11,15-16H,4-5,12H2,1-3H3/t15-,16+,20-,28-/m0/s1
InChIKeyXFIUTSKPZATWQQ-AIQFOMFISA-N
XLogP2.68
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3aR,4S)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394472
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394474
Diethyl 3-cyano-3-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 91273585
Dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376302
ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
CID 139040245
dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 500369
cis-diethyl (3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10095485
trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10253442
Ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139948523
trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11442910
diethyl 2-[(3S,5S)-10-(4-methylphenyl)sulfonylspiro[4.5]dec-9-en-3-yl]propanedioate
CID 11733053
diethyl (1S,3S,4R)-3-cyano-3-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12111241

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The IUPAC name of diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate (CID 139058358) is diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The canonical SMILES for diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H]2C=C[C@@H](C2)[C@]1(C#N)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
The InChIKey is XFIUTSKPZATWQQ-AIQFOMFISA-N. The full InChI is InChI=1S/C21H23NO5S/c1-4-26-18(23)21(19(24)27-5-2)16-9-8-15(12-16)20(21,13-22)28(25)17-10-6-14(3)7-11-17/h6-11,15-16H,4-5,12H2,1-3H3/t15-,16+,20-,28-/m0/s1.
What are the key properties of diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate?
diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate has a molecular weight of 401.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,3S,4R)-3-cyano-3-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate is sourced from PubChem (CID 139058358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).