1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-[[(4-methylphenyl)sulfonyl]oxy]-1,2-pyrrolidinedicarboxylate

C18H25NO7SCAS 88043-21-4399.46 g/mol

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CarbamateEsterSulfonate ester

Properties

Molecular formula
C18H25NO7S
Molar mass
399.46 g/mol
Exact mass
399.1352 Da
Melting point
76–78 °C
logP
2.25Crippen estimate
Polar surface area
99.2 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
4
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
88043-21-4
SMILES
COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC(C)(C)C
InChIKey
UKVKNGDXVREPDE-HIFRSBDPSA-N
InChI
InChI=1S/C18H25NO7S/c1-12-6-8-14(9-7-12)27(22,23)26-13-10-15(16(20)24-5)19(11-13)17(21)25-18(2,3)4/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1

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Names and synonyms

4 names
  • 1,2-Pyrrolidinedicarboxylic acid, 4-[[(4-methylphenyl)sulfonyl]oxy]-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)-
  • 1,2-Pyrrolidinedicarboxylic acid, 4-[[(4-methylphenyl)sulfonyl]oxy]-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-trans)-
  • tert-Butyl methyl (2S,4R)-4-[[(4-methylphenyl)sulfonyl]oxy]pyrrolidine-1,2-dicarboxylate
  • 1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-(((4-methylphenyl)sulfonyl)oxy)-1,2-pyrrolidinedicarboxylate

Work with 1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-[[(4-methylphenyl)sulfonyl]oxy]-1,2-pyrrolidinedicarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(tert-Butoxycarbonyl)-4-(p-toluenesulfonyloxy)piperidine118811-07-759 % similar 1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate121148-00-354 % similar 1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate254881-77-154 % similar N-Boc-cis-4-hydroxy-L-proline methyl ester102195-79-952 % similar (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester114676-69-652 % similar 1-tert-Butyl 2-methyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate135042-17-052 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-16-452 % similar (2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate203866-18-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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