dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate

C17H19NO6S — CID 135022396

IUPACdimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
SMILESC#C[C@H]1[C@H](C(=O)OC)C[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO6S/c1-5-14-13(16(19)23-3)10-15(17(20)24-4)18(14)25(21,22)12-8-6-11(2)7-9-12/h1,6-9,13-15H,10H2,2-4H3/t13-,14+,15+/m1/s1
InChIKeyUZACROIFWXEYSN-ILXRZTDVSA-N
MW365.41 g/mol
LogP0.72
Rot. Bonds4

About dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate

dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate (PubChem CID 135022396) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
PubChem CID135022396
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Namedimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
SMILESC#C[C@H]1[C@H](C(=O)OC)C[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO6S/c1-5-14-13(16(19)23-3)10-15(17(20)24-4)18(14)25(21,22)12-8-6-11(2)7-9-12/h1,6-9,13-15H,10H2,2-4H3/t13-,14+,15+/m1/s1
InChIKeyUZACROIFWXEYSN-ILXRZTDVSA-N
XLogP0.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
CID 15408066
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 11823867
4-O-ethyl 2-O-methyl (2R,4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139092974
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
methyl (3S,4R)-1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrolidine-3-carboxylate
CID 102440617

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate (CID 135022396) is dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate is C#C[C@H]1[C@H](C(=O)OC)C[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
The InChIKey is UZACROIFWXEYSN-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-5-14-13(16(19)23-3)10-15(17(20)24-4)18(14)25(21,22)12-8-6-11(2)7-9-12/h1,6-9,13-15H,10H2,2-4H3/t13-,14+,15+/m1/s1.
What are the key properties of dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate?
dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate has a molecular weight of 365.41 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R,5R)-5-ethynyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 135022396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).