(S)-tert-Butyl 2-(5-(4-bromophenyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C₁₈H₂₂BrN₃O₂CAS 1007882-04-3392.30 g/mol

Open in Covalent MOL file

Aryl halide Carbamate

Properties

Molecular formula: C₁₈H₂₂BrN₃O₂
Molar mass: 392.30 g/mol
Exact mass: 391.0895 Da
logP: 4.91Crippen estimate
Polar surface area: 58.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

1007882-04-3

SMILES

CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)Br

InChIKey

SEJWRHUDDTVGHP-HNNXBMFYSA-N

InChI

InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3,(H,20,21)/t15-/m0/s1

Weigh it out

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

Work with (S)-tert-Butyl 2-(5-(4-bromophenyl)-1H-imidazol-2-yl)pyrrolidine-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

1,1-Dimethylethyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-pyrrolidinecarboxylate1007882-59-870 % similar Daclatasvir1009119-64-549 % similar Daclatasvir dihydrochloride1009119-65-647 % similar 1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate69610-41-940 % similar tert-Butyl (2S)-2-carbamothioylpyrrolidine-1-carboxylate101410-18-840 % similar (S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-839 % similar tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate170491-63-139 % similar 1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate144688-70-039 % similar

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

Same formula

1,1-Dimethylethyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate1256387-74-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook