dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate

C16H21NO6S — CID 15525265

IUPACdimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C16H21NO6S/c1-10-5-7-12(8-6-10)24(20,21)17-9-11(2)13(15(18)22-3)14(17)16(19)23-4/h5-8,11,13-14H,9H2,1-4H3/t11-,13-,14-/m0/s1
InChIKeyMLBKGWIYMFQVFW-UBHSHLNASA-N
MW355.41 g/mol
LogP0.97
Rot. Bonds4

About dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate

dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate (PubChem CID 15525265) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
PubChem CID15525265
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namedimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C
InChIInChI=1S/C16H21NO6S/c1-10-5-7-12(8-6-10)24(20,21)17-9-11(2)13(15(18)22-3)14(17)16(19)23-4/h5-8,11,13-14H,9H2,1-4H3/t11-,13-,14-/m0/s1
InChIKeyMLBKGWIYMFQVFW-UBHSHLNASA-N
XLogP0.97
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 177452495
methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 138958146
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
methyl (2S,3S,4E)-3-(2-hydroxyethyl)-4-(1-iodoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 50940565
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
CID 102440617
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate (CID 15525265) is dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C.
What is the InChIKey of dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate?
The InChIKey is MLBKGWIYMFQVFW-UBHSHLNASA-N. The full InChI is InChI=1S/C16H21NO6S/c1-10-5-7-12(8-6-10)24(20,21)17-9-11(2)13(15(18)22-3)14(17)16(19)23-4/h5-8,11,13-14H,9H2,1-4H3/t11-,13-,14-/m0/s1.
What are the key properties of dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate?
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate has a molecular weight of 355.41 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate is sourced from PubChem (CID 15525265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).