1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate

C18H23NO8S — CID 53389151

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO8S/c1-11-6-8-12(9-7-11)28(23,24)27-14-10-13(16(21)25-5)19(15(14)20)17(22)26-18(2,3)4/h6-9,13-14H,10H2,1-5H3/t13-,14+/m0/s1
InChIKeyFJVIREHYCNZSMV-UONOGXRCSA-N
MW413.45 g/mol
LogP1.78
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 53389151) has the molecular formula C18H23NO8S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID53389151
Molecular FormulaC18H23NO8S
Molecular Weight413.45 g/mol
Exact Mass413.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO8S/c1-11-6-8-12(9-7-11)28(23,24)27-14-10-13(16(21)25-5)19(15(14)20)17(22)26-18(2,3)4/h6-9,13-14H,10H2,1-5H3/t13-,14+/m0/s1
InChIKeyFJVIREHYCNZSMV-UONOGXRCSA-N
XLogP1.78
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-(methoxycarbonyl)-1-acetylpyrrolidin-3-yl 4-methylbenzenesulfonate
CID 13384604
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061
4-(Toluene-4-sulfonyloxy)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 13425771
1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-(((4-methylphenyl)sulfonyl)oxy)-1,2-pyrrolidinedicarboxylate
CID 13425772
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(tosyloxy)pyrrolidine-2-carboxylic acid
CID 13457880
N-[(2R)-2-(4-toluenesulfonyloxy)propionyl]-L-proline t-butyl ester
CID 86595721
(2S)-1-[3-(difluoromethyl)-5-(4-methylphenyl)sulfonyloxy-4-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 88768907
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 163225667
tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11014095
tert-butyl (2S)-1-[(2R)-2-methyl-2-(4-methylphenyl)sulfonylpent-4-enoyl]-5-oxopyrrolidine-2-carboxylate
CID 11476051
(2s,3r,4r)-N-ethoxycarbonyl-3-hydroxyethyl-4-tosyloxyproline
CID 15689866
ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxooxolane-2-carboxylate
CID 101129074

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate (CID 53389151) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is FJVIREHYCNZSMV-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23NO8S/c1-11-6-8-12(9-7-11)28(23,24)27-14-10-13(16(21)25-5)19(15(14)20)17(22)26-18(2,3)4/h6-9,13-14H,10H2,1-5H3/t13-,14+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 413.45 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 53389151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).