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

C₁₀H₁₅FN₂O₂CAS 426844-76-0214.24 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate Nitrile

Properties

Molecular formula: C₁₀H₁₅FN₂O₂
Molar mass: 214.24 g/mol
Exact mass: 214.1118 Da
logP: 1.86Crippen estimate
Polar surface area: 53.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

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

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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 (2S,4S)-1-((tert-Butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid203866-13-159 % similar (2S,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid203866-14-259 % 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

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