Phenylmethyl (2S)-2-(8-amino-1-bromoimidazo[1,5-A]pyrazin-3-yl)-1-pyrrolidinecarboxylate

C₁₈H₁₈BrN₅O₂CAS 1420478-88-1416.28 g/mol

Open in Covalent MOL file

Aryl halide Carbamate

Properties

Molecular formula: C₁₈H₁₈BrN₅O₂
Molar mass: 416.28 g/mol
Exact mass: 415.0644 Da
logP: 3.38Crippen estimate
Polar surface area: 86.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

1420478-88-1

SMILES

N=c1[nH]ccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12

InChIKey

DLXYYJDQLZHBNU-ZDUSSCGKSA-N

InChI

InChI=1S/C18H18BrN5O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21)/t13-/m0/s1

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Names and synonyms

4 names

1-Pyrrolidinecarboxylic acid, 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, phenylmethyl ester, (2S)-
(S )-Benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
(S)-Benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
1-Pyrrolidinecarboxylic acid 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, phenylmethyl ester (2S)-

Work with Phenylmethyl (2S)-2-(8-amino-1-bromoimidazo[1,5-A]pyrazin-3-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

N-(Benzyloxycarbonyl)-D-proline6404-31-542 % similar Phenylmethyl (2R)-2-[(5-bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylate143322-56-940 % similar 2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate16881-39-339 % similar Phenylmethyl 3-amino-1-piperidinecarboxylate711002-74-339 % similar Phenylmethyl 3-(hydroxymethyl)-1-piperidinecarboxylate39945-51-238 % similar (2S)-1-(Benzyloxycarbonyl)azetidine-2-carboxylic acid25654-52-837 % similar Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate122860-33-736 % similar Phenylmethyl 3-(aminomethyl)-1-piperidinecarboxylate315717-76-136 % similar

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

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