(3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H18N2 — CID 124709504

IUPAC(3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CNC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C13H18N2/c1-15-9-11-7-14-8-12(11)13(15)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13-/m0/s1
InChIKeyLEIAGDQCKRSLTQ-XQQFMLRXSA-N
MW202.30 g/mol
LogP1.51
Rot. Bonds1

About (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 124709504) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID124709504
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CNC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C13H18N2/c1-15-9-11-7-14-8-12(11)13(15)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13-/m0/s1
InChIKeyLEIAGDQCKRSLTQ-XQQFMLRXSA-N
XLogP1.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 124709504) is (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CN1C[C@@H]2CNC[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is LEIAGDQCKRSLTQ-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H18N2/c1-15-9-11-7-14-8-12(11)13(15)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 202.30 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 124709504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).