chempirical

1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate

C11H18FNO4CAS 203866-16-4247.27 g/mol

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Alkyl halideCarbamateEster

Properties

Molecular formula
C11H18FNO4
Molar mass
247.27 g/mol
Exact mass
247.1220 Da
Melting point
210 °C
logP
1.51Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
203866-16-4
SMILES
COC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIKey
METPQQHVRNLTRX-YUMQZZPRSA-N
InChI
InChI=1S/C11H18FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1

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Names and synonyms

8 names
  • 1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-
  • 1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-cis)-
  • 1-tert-Butyl 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate
  • tert-Butyl (2S,4S)-2-(methoxycarbonyl)-4-fluoropyrrolidine-1-carboxylate
  • N-(tert-Butoxycarbonyl)-(2S,4S)-4-fluoroproline methyl ester
  • Methyl (2S,4S)-N-tert-butoxycarbonyl-4-fluoropyrrolidine-2-carboxylate
  • (2S,4S)-4-Fluoro-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid methyl ester
  • (2S,4S)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate

Work with 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-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

N-Boc-cis-4-hydroxy-L-proline methyl ester102195-79-969 % similar (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester114676-69-669 % similar 1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate121148-00-369 % similar (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester74844-91-069 % similar 1-(1,1-Dimethylethyl) (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-13-167 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-14-267 % similar 1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride334999-32-565 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-cyano-1,2-pyrrolidinedicarboxylate487048-28-265 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-(1,1-Dimethylethyl) 2-methyl (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-18-6

Elsewhere

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