chempirical

Phenylmethyl (2R)-2-[(5-bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylate

C21H19BrN2O3CAS 143322-56-9427.30 g/mol

Open in Covalent MOL file
OHNBrNOO
Aryl halideCarbamateKetone

Properties

Molecular formula
C21H19BrN2O3
Molar mass
427.30 g/mol
Exact mass
426.0579 Da
logP
4.91Crippen estimate
Polar surface area
62.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
143322-56-9
SMILES
O=C(c1c[nH]c2ccc(Br)cc12)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey
CWHKVBJSRGJFFN-LJQANCHMSA-N
InChI
InChI=1S/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2/t19-/m1/s1

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Names and synonyms

6 names
  • 1-Pyrrolidinecarboxylic acid, 2-[(5-bromo-1H-indol-3-yl)carbonyl]-, phenylmethyl ester, (2R)-
  • 1-Pyrrolidinecarboxylic acid, 2-[(5-bromo-1H-indol-3-yl)carbonyl]-, phenylmethyl ester, (R)-
  • (R)-3-(N-Benzyloxycarbonylpyrrolidin-2-ylcarbonyl)-5-bromo-1H-indole
  • Benzyl(R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
  • (R)-(5-Bromo-1H-indol-3-yl)[N-[(phenylmethoxy)carbonyl]-2-pyrrolidinyl]methanone
  • (R)-2-[(5-Bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylic acid benzyl ester

Work with Phenylmethyl (2R)-2-[(5-bromo-1H-indol-3-yl)carbonyl]-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

Benzyloxycarbonyl-L-proline1148-11-451 % similar N-(Benzyloxycarbonyl)-D-proline6404-31-551 % similar 2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate16881-39-347 % similar (S)-2-(Aminomethyl)-1-cbz-pyrrolidine119020-03-045 % similar (2S)-1-(Benzyloxycarbonyl)azetidine-2-carboxylic acid25654-52-843 % similar 2-(4-Nitrophenyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate3304-59-442 % similar 5-Bromo-1H-indole-3-carboxylic acid10406-06-140 % similar (R)-3-Amino-1-N-cbz-piperidine1044560-96-440 % similar

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

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