trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate

C22H30O8S — CID 10253442

IUPACtrans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@@H](CC(=O)OC)C1
InChIInChI=1S/C22H30O8S/c1-5-29-20(24)22(21(25)30-6-2)12-16(11-19(23)28-4)17(13-22)14-31(26,27)18-9-7-15(3)8-10-18/h7-10,16-17H,5-6,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyQCEGLPXGEFGQDD-DLBZAZTESA-N
MW454.54 g/mol
LogP2.47
Rot. Bonds9

About trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate

trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate (PubChem CID 10253442) has the molecular formula C22H30O8S and a molecular weight of 454.54 g/mol. Its IUPAC name is trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
PubChem CID10253442
Molecular FormulaC22H30O8S
Molecular Weight454.54 g/mol
Exact Mass454.17
IUPAC Nametrans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@@H](CC(=O)OC)C1
InChIInChI=1S/C22H30O8S/c1-5-29-20(24)22(21(25)30-6-2)12-16(11-19(23)28-4)17(13-22)14-31(26,27)18-9-7-15(3)8-10-18/h7-10,16-17H,5-6,11-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyQCEGLPXGEFGQDD-DLBZAZTESA-N
XLogP2.47
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
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
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Dimethyl 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10342760
Dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 22907685
Ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291922
Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate (CID 10253442) is trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H](CS(=O)(=O)c2ccc(C)cc2)[C@@H](CC(=O)OC)C1.
What is the InChIKey of trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is QCEGLPXGEFGQDD-DLBZAZTESA-N. The full InChI is InChI=1S/C22H30O8S/c1-5-29-20(24)22(21(25)30-6-2)12-16(11-19(23)28-4)17(13-22)14-31(26,27)18-9-7-15(3)8-10-18/h7-10,16-17H,5-6,11-14H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 454.54 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10253442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).