chempirical

tert-Butyl (2S,4S)-2-cyano-4-fluoropyrrolidine-1-carboxylate

C10H15FN2O2CAS 426844-76-0214.24 g/mol

Open in Covalent MOL file
OONNF
Alkyl halideCarbamateNitrile

Properties

Molecular formula
C10H15FN2O2
Molar mass
214.24 g/mol
Exact mass
214.1118 Da
logP
1.86Crippen estimate
Polar surface area
53.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0
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
426844-76-0
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C#N)F
InChIKey
QAKRZINKSNCLEV-YUMQZZPRSA-N
InChI
InChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • 1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine

Work with tert-Butyl (2S,4S)-2-cyano-4-fluoropyrrolidine-1-carboxylate

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

(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine483366-12-767 % similar 1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate144688-70-059 % similar (S)-1-Boc-2-cyanopyrrolidine228244-04-059 % similar (R)-1-Boc-2-cyanopyrrolidine228244-20-059 % similar 1-(1,1-Dimethylethyl) (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-13-159 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-14-259 % similar (2R,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid681128-50-759 % similar (2R,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid681128-51-859 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook