(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium

C13H19N2+ — CID 51614151

IUPAC(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
SMILESc1ccc(CN2C[C@H]3C[NH2+]C[C@H]3C2)cc1
InChIInChI=1S/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/p+1/t12-,13+
InChIKeyAOBSJQWEYXEPBK-BETUJISGSA-O
MW203.31 g/mol
LogP0.31
Rot. Bonds2

About (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium

(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium (PubChem CID 51614151) has the molecular formula C13H19N2+ and a molecular weight of 203.31 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium.

Molecular Properties

Compound Name(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
PubChem CID51614151
Molecular FormulaC13H19N2+
Molecular Weight203.31 g/mol
Exact Mass203.15
IUPAC Name(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
SMILESc1ccc(CN2C[C@H]3C[NH2+]C[C@H]3C2)cc1
InChIInChI=1S/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/p+1/t12-,13+
InChIKeyAOBSJQWEYXEPBK-BETUJISGSA-O
XLogP0.31
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 98048046
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CID 70581599
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium?
The IUPAC name of (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium (CID 51614151) is (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium.
What is the SMILES notation for (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium?
The canonical SMILES for (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium is c1ccc(CN2C[C@H]3C[NH2+]C[C@H]3C2)cc1.
What is the InChIKey of (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium?
The InChIKey is AOBSJQWEYXEPBK-BETUJISGSA-O. The full InChI is InChI=1S/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/p+1/t12-,13+.
What are the key properties of (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium?
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium has a molecular weight of 203.31 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium is sourced from PubChem (CID 51614151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).