dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate

C21H29NO8S — CID 53384269

IUPACdimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
SMILESCOC(=O)C[C@H]1N(S(=O)(=O)c2ccc(C)cc2)C(C(C)C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H29NO8S/c1-13(2)16-12-21(19(24)29-5,20(25)30-6)17(11-18(23)28-4)22(16)31(26,27)15-9-7-14(3)8-10-15/h7-10,13,16-17H,11-12H2,1-6H3/t16?,17-/m1/s1
InChIKeyCEMWNYMZEHMKRH-ZYMOGRSISA-N
MW455.53 g/mol
LogP1.68
Rot. Bonds7

About dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate

dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate (PubChem CID 53384269) has the molecular formula C21H29NO8S and a molecular weight of 455.53 g/mol. Its IUPAC name is dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
PubChem CID53384269
Molecular FormulaC21H29NO8S
Molecular Weight455.53 g/mol
Exact Mass455.16
IUPAC Namedimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
SMILESCOC(=O)C[C@H]1N(S(=O)(=O)c2ccc(C)cc2)C(C(C)C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H29NO8S/c1-13(2)16-12-21(19(24)29-5,20(25)30-6)17(11-18(23)28-4)22(16)31(26,27)15-9-7-14(3)8-10-15/h7-10,13,16-17H,11-12H2,1-6H3/t16?,17-/m1/s1
InChIKeyCEMWNYMZEHMKRH-ZYMOGRSISA-N
XLogP1.68
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate (CID 53384269) is dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate is COC(=O)C[C@H]1N(S(=O)(=O)c2ccc(C)cc2)C(C(C)C)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate?
The InChIKey is CEMWNYMZEHMKRH-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H29NO8S/c1-13(2)16-12-21(19(24)29-5,20(25)30-6)17(11-18(23)28-4)22(16)31(26,27)15-9-7-14(3)8-10-15/h7-10,13,16-17H,11-12H2,1-6H3/t16?,17-/m1/s1.
What are the key properties of dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate?
dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate has a molecular weight of 455.53 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 53384269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).