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

C19H22N2O — CID 24743746

IUPAC(3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C[C@H]2CCN(c3ccc(Oc4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C19H22N2O/c1-20-13-15-11-12-21(19(15)14-20)16-7-9-18(10-8-16)22-17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3/t15-,19+/m1/s1
InChIKeyVKJOBCVTFRQGBA-BEFAXECRSA-N
MW294.40 g/mol
LogP3.62
Rot. Bonds3

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

(3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 24743746) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID24743746
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C[C@H]2CCN(c3ccc(Oc4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C19H22N2O/c1-20-13-15-11-12-21(19(15)14-20)16-7-9-18(10-8-16)22-17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3/t15-,19+/m1/s1
InChIKeyVKJOBCVTFRQGBA-BEFAXECRSA-N
XLogP3.62
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 24743746) is (3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1C[C@H]2CCN(c3ccc(Oc4ccccc4)cc3)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is VKJOBCVTFRQGBA-BEFAXECRSA-N. The full InChI is InChI=1S/C19H22N2O/c1-20-13-15-11-12-21(19(15)14-20)16-7-9-18(10-8-16)22-17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3/t15-,19+/m1/s1.
What are the key properties of (3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 294.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-methyl-1-(4-phenoxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 24743746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).