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

C22H29BrO8S — CID 11756870

IUPACtrans-diethyl (3R,4S)-3-(1-bromo-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](C(Br)C(=O)OC)C1
InChIInChI=1S/C22H29BrO8S/c1-5-30-20(25)22(21(26)31-6-2)11-15(17(12-22)18(23)19(24)29-4)13-32(27,28)16-9-7-14(3)8-10-16/h7-10,15,17-18H,5-6,11-13H2,1-4H3/t15-,17-,18?/m1/s1
InChIKeyXVWHVGGZMITGDF-KOFGWKMWSA-N
MW533.44 g/mol
LogP2.84
Rot. Bonds9

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

trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate (PubChem CID 11756870) has the molecular formula C22H29BrO8S and a molecular weight of 533.44 g/mol. Its IUPAC name is trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
PubChem CID11756870
Molecular FormulaC22H29BrO8S
Molecular Weight533.44 g/mol
Exact Mass532.08
IUPAC Nametrans-diethyl (3R,4S)-3-(1-bromo-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](C(Br)C(=O)OC)C1
InChIInChI=1S/C22H29BrO8S/c1-5-30-20(25)22(21(26)31-6-2)11-15(17(12-22)18(23)19(24)29-4)13-32(27,28)16-9-7-14(3)8-10-16/h7-10,15,17-18H,5-6,11-13H2,1-4H3/t15-,17-,18?/m1/s1
InChIKeyXVWHVGGZMITGDF-KOFGWKMWSA-N
XLogP2.84
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate
CID 101221914
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
CID 53384267
ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 175505300
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate
CID 11122697
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 69286790
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate (CID 11756870) is trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3R,4S)-3-(1-bromo-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](C(Br)C(=O)OC)C1.
What is the InChIKey of trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is XVWHVGGZMITGDF-KOFGWKMWSA-N. The full InChI is InChI=1S/C22H29BrO8S/c1-5-30-20(25)22(21(26)31-6-2)11-15(17(12-22)18(23)19(24)29-4)13-32(27,28)16-9-7-14(3)8-10-16/h7-10,15,17-18H,5-6,11-13H2,1-4H3/t15-,17-,18?/m1/s1.
What are the key properties of trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate?
trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 533.44 g/mol, XLogP of 2.84, 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-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11756870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).