chempirical

(2S,4S)-1-((tert-Butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid

C10H16FNO4CAS 203866-13-1233.24 g/mol

Open in Covalent MOL file
OONFOOH
Alkyl halideCarbamateCarboxylic acid

Properties

Molecular formula
C10H16FNO4
Molar mass
233.24 g/mol
Exact mass
233.1063 Da
Melting point
160–162 °C
logP
1.42Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
S, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
203866-13-1
SMILES
CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O
InChIKey
YGWZXQOYEBWUTH-BQBZGAKWSA-N
InChI
InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 1-(1,1-Dimethylethyl) (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate
  • 1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
  • 1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) ester, (2S-cis)-
  • (2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid
  • (2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoro-2-pyrrolidinecarboxylic acid
  • N-tert-BOC-cis-4-fluoro-L-proline
  • (4S)-1-tert-Butoxycarbonyl-4-fluoro-L-proline
  • (2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylicaci

Work with (2S,4S)-1-((tert-Butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(2R,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid681128-51-8Enantiomer (2S,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid203866-14-2Diastereomer (2R,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid681128-50-7Diastereomer

Similar compounds

(2S,4S)-N-Boc-4-methylpyrrolidine-2-carboxylic acid364750-81-271 % similar N-Boc-cis-4-hydroxy-D-proline135042-12-570 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-770 % similar (2R,4S)-N-Alpha-T-butoxycarbonyl-4-hydroxypyrrolidine-2-carboxylic acid147266-92-070 % similar N-Boc-cis-4-hydroxy-L-proline87691-27-870 % similar 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-16-467 % similar (2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate203866-18-667 % similar 1-(1,1-Dimethylethyl) (2S,4S)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylate1378388-16-964 % similar

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

Elsewhere

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