2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate

C17H23NO7S — CID 100992636

IUPAC2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]1(O)C(=O)OC
InChIInChI=1S/C17H23NO7S/c1-5-25-14(19)16(3)17(21,15(20)24-4)10-11-18(16)26(22,23)13-8-6-12(2)7-9-13/h6-9,21H,5,10-11H2,1-4H3/t16-,17-/m1/s1
InChIKeyGJWASDWJPCHZOT-IAGOWNOFSA-N
MW385.44 g/mol
LogP0.62
Rot. Bonds5

About 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate

2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate (PubChem CID 100992636) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
PubChem CID100992636
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Name2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]1(O)C(=O)OC
InChIInChI=1S/C17H23NO7S/c1-5-25-14(19)16(3)17(21,15(20)24-4)10-11-18(16)26(22,23)13-8-6-12(2)7-9-13/h6-9,21H,5,10-11H2,1-4H3/t16-,17-/m1/s1
InChIKeyGJWASDWJPCHZOT-IAGOWNOFSA-N
XLogP0.62
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate with MolForge

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Related Compounds

trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
N-Tosyl-4-hydroxy-l-proline methyl ester
CID 22295092
4-(Acetyloxy)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 16269875
2-O-ethyl 3-O-methyl (2S,3R)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 100992635
3-O-ethyl 2-O,2-O'-dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2,3-tricarboxylate
CID 134948142
(2R,3S)-2-methoxycarbonyl-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 168306376
1-(2-Fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 137854226
1-(3-Fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154744979
Ethyl 3-hydroxy-3-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11013751
Methyl 4-hydroxy-1-tosylpyrrolidine-2-carboxylate
CID 617553
methyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 6590993
ethyl (2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 14741867

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate?
The IUPAC name of 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate (CID 100992636) is 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate?
The canonical SMILES for 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate is CCOC(=O)[C@@]1(C)N(S(=O)(=O)c2ccc(C)cc2)CC[C@@]1(O)C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate?
The InChIKey is GJWASDWJPCHZOT-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-5-25-14(19)16(3)17(21,15(20)24-4)10-11-18(16)26(22,23)13-8-6-12(2)7-9-13/h6-9,21H,5,10-11H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate?
2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate has a molecular weight of 385.44 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O-methyl (2S,3S)-3-hydroxy-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate is sourced from PubChem (CID 100992636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).