(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H20N2 — CID 125461885

IUPAC(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESC[C@@]12CNC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H20N2/c1-14-10-15-7-13(14)9-16(11-14)8-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyAESYNSJGQAAOOB-KBPBESRZSA-N
MW216.33 g/mol
LogP1.73
Rot. Bonds2

About (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 125461885) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID125461885
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESC[C@@]12CNC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H20N2/c1-14-10-15-7-13(14)9-16(11-14)8-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyAESYNSJGQAAOOB-KBPBESRZSA-N
XLogP1.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6aR)-5-ethyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125451920
5-ethyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131631953
(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
CID 98781096
(5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 71963680
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
6-benzyl-4a-methyl-2,3,4,5,7,7a-hexahydropyrano[2,3-c]pyrrole
CID 69173638
CID 174065936
CID 174065936
(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176599673
(3R,5R)-1-benzyl-3-ethylpiperidine-3,5-diol
CID 100975569
(3S,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidin-3-amine
CID 124869772
2-benzyl-2,6-diazaspiro[3.3]heptane;hydrochloride
CID 57416961
[5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride
CID 154917459

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 125461885) is (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is C[C@@]12CNC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is AESYNSJGQAAOOB-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20N2/c1-14-10-15-7-13(14)9-16(11-14)8-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 216.33 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 125461885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).