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
NHNHNNOONBr
Aryl halideCarbamate

Properties

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

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

5 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)-
  • (S)-Benzyl 2-(8-amino-1-bromoimidazo(1,5-a)pyrazin-3-yl)pyrrolidine-1-carboxylate

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

(S)-2-(Aminomethyl)-1-cbz-pyrrolidine119020-03-043 % similar Cbz-L-prolinol6216-63-343 % similar Benzyloxycarbonyl-L-proline1148-11-442 % similar (S)-1-N-Cbz-prolinamide34079-31-742 % similar N-(Benzyloxycarbonyl)-D-proline6404-31-542 % similar Phenylmethyl (2R)-2-[(5-bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylate143322-56-940 % similar Benzyl 2-(aminomethyl)piperidine-1-carboxylate811842-18-940 % similar 1-Cbz-2-piperidinecarboxylic acid28697-07-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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