1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride

C20H29ClN2O2 — CID 171710214

IUPAC1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCN1C[C@H]2CN(C(=O)CC3CCOCC3)C[C@H]2[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C20H28N2O2.ClH/c1-21-12-17-13-22(19(23)11-15-7-9-24-10-8-15)14-18(17)20(21)16-5-3-2-4-6-16;/h2-6,15,17-18,20H,7-14H2,1H3;1H/t17-,18+,20-;/m0./s1
InChIKeyUPVDICXEBLIBBG-LLSKDXDJSA-N
MW364.92 g/mol
LogP2.99
Rot. Bonds3

About 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride

1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride (PubChem CID 171710214) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride
PubChem CID171710214
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride
SMILESCN1C[C@H]2CN(C(=O)CC3CCOCC3)C[C@H]2[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C20H28N2O2.ClH/c1-21-12-17-13-22(19(23)11-15-7-9-24-10-8-15)14-18(17)20(21)16-5-3-2-4-6-16;/h2-6,15,17-18,20H,7-14H2,1H3;1H/t17-,18+,20-;/m0./s1
InChIKeyUPVDICXEBLIBBG-LLSKDXDJSA-N
XLogP2.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The IUPAC name of 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride (CID 171710214) is 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride is CN1C[C@H]2CN(C(=O)CC3CCOCC3)C[C@H]2[C@@H]1c1ccccc1.Cl.
What is the InChIKey of 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
The InChIKey is UPVDICXEBLIBBG-LLSKDXDJSA-N. The full InChI is InChI=1S/C20H28N2O2.ClH/c1-21-12-17-13-22(19(23)11-15-7-9-24-10-8-15)14-18(17)20(21)16-5-3-2-4-6-16;/h2-6,15,17-18,20H,7-14H2,1H3;1H/t17-,18+,20-;/m0./s1.
What are the key properties of 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride?
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride has a molecular weight of 364.92 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 171710214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).