chempirical

1,1-Dimethylethyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-pyrrolidinecarboxylate

C12H18BrN3O2CAS 1007882-59-8316.20 g/mol

Open in Covalent MOL file
OONNBrNH
Aryl halideCarbamate

Properties

Molecular formula
C12H18BrN3O2
Molar mass
316.20 g/mol
Exact mass
315.0582 Da
logP
3.24Crippen estimate
Polar surface area
58.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
1007882-59-8
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1
InChIKey
GAZHEEFWONCMGH-QMMMGPOBSA-N
InChI
InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h7-8H,4-6H2,1-3H3,(H,14,15)/t8-/m0/s1

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Names and synonyms

5 names
  • 1-Pyrrolidinecarboxylic acid, 2-(5-bromo-1H-imidazol-2-yl)-, 1,1-dimethylethyl ester, (2S)-
  • (S)-tert-Butyl 2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
  • tert-Butyl (S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
  • 1-Pyrrolidinecarboxylic acid 2-(5-bromo-1H-imidazol-2-yl)-, 1,1-dimethylethyl ester (2S)-
  • tert-Butyl (S)-2-(4-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

Work with 1,1-Dimethylethyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-pyrrolidinecarboxylate

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

(S)-tert-Butyl 2-(5-(4-bromophenyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate1007882-04-370 % similar 1,1-Dimethylethyl (2S)-2-formyl-1-pyrrolidinecarboxylate69610-41-945 % similar (S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-844 % similar tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate170491-63-144 % similar 1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate144688-70-044 % similar 1-(1,1-Dimethylethyl) 2-borono-1-pyrrolidinecarboxylate149682-75-744 % similar tert-Butyl (2S)-2-carbamothioylpyrrolidine-1-carboxylate101410-18-842 % similar 2-((2R)-1-((tert-Butoxy)carbonyl)pyrrolidin-2-yl)acetic acid101555-60-642 % similar

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

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