Rel-(3aR,6aS)-Octahydro-2-(phenylmethyl)pyrrolo[3,4-c]pyrrole

C13H18N2CAS 172739-04-7202.30 g/mol

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NNH
Secondary amineTertiary amine

Properties

Molecular formula
C13H18N2
Molar mass
202.30 g/mol
Exact mass
202.1470 Da
logP
1.34Crippen estimate
Polar surface area
15.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2
Stereocentres
R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
172739-04-7
SMILES
c1ccc(CN2C[C@H]3CNC[C@H]3C2)cc1
InChIKey
AOBSJQWEYXEPBK-BETUJISGNA-N
InChI
InChI=1/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15/h1-5,12-14H,6-10H2/t12-,13+

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Names and synonyms

3 names
  • Pyrrolo[3,4-c]pyrrole, octahydro-2-(phenylmethyl)-, (3aR,6aS)-rel-
  • Pyrrolo[3,4-c]pyrrole, octahydro-2-(phenylmethyl)-, cis-
  • cis-2-Benzyloctahydropyrrolo[3,4-c]pyrrole

Work with Rel-(3aR,6aS)-Octahydro-2-(phenylmethyl)pyrrolo[3,4-c]pyrrole

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

(3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol163439-82-555 % similar N-Benzyl-3-hydroxyazetidine54881-13-955 % similar (3S,4S)-1-Benzylpyrrolidine-3,4-diol90365-74-555 % similar Octahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine128740-14-754 % similar Tribenzylamine620-40-654 % similar 1-Benzylpiperazine2759-17-352 % similar 1-Benzylpiperazine2759-28-652 % similar 1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane18084-64-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Cinnamylpiperazine18903-01-0 3-(Butylphenylamino)propanenitrile61852-40-2 trans-1-Cinnamylpiperazine87179-40-6

Elsewhere

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