Rel-(3ar,6as)-octahydro-2-(phenylmethyl)pyrrolo[3,4-C]pyrrole

C₁₃H₁₈N₂CAS 172739-04-7202.30 g/mol

Open in Covalent MOL file

Secondary amine Tertiary 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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2
Stereocentres: R, Sin SMILES atom order

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+

Weigh it out

Type any one amount. The others follow from the molar mass.

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

N-Benzyl-3-hydroxyazetidine54881-13-955 % similar Octahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-B]pyridine128740-14-754 % similar Tribenzylamine620-40-654 % similar 1-Benzylpiperazine2759-28-652 % similar 1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane18084-64-550 % similar Hexahydro-1,3,5-tris(phenylmethyl)-1,3,5-triazine2547-66-250 % similar 4-Benzylpiperazine hydrochloride110475-31-547 % similar Benzylpiperazine dihydrochloride5321-63-147 % similar

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

Same formula

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

Elsewhere

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