(3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 127023090

IUPAC(3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-14-3-2-4-15(9-14)10-21-12-16-11-20(13-18(16)19(21)22)17-5-7-23-8-6-17;3-2(4,5)1(6)7/h2-4,9,16-18H,5-8,10-13H2,1H3;(H,6,7)/t16-,18-;/m0./s1
InChIKeyQNZZCQWQVWGERK-AKXYIILFSA-N
MW428.45 g/mol
LogP2.70
Rot. Bonds3

About (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127023090) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127023090
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-14-3-2-4-15(9-14)10-21-12-16-11-20(13-18(16)19(21)22)17-5-7-23-8-6-17;3-2(4,5)1(6)7/h2-4,9,16-18H,5-8,10-13H2,1H3;(H,6,7)/t16-,18-;/m0./s1
InChIKeyQNZZCQWQVWGERK-AKXYIILFSA-N
XLogP2.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10030020, Example 253
CID 132131812
2-(2-Methoxyethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905899
(3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507801
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507820
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507834
(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127022083
N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 127022623
N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 127022625
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022722
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022750
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022751
(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023713

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127023090) is (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is QNZZCQWQVWGERK-AKXYIILFSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c1-14-3-2-4-15(9-14)10-21-12-16-11-20(13-18(16)19(21)22)17-5-7-23-8-6-17;3-2(4,5)1(6)7/h2-4,9,16-18H,5-8,10-13H2,1H3;(H,6,7)/t16-,18-;/m0./s1.
What are the key properties of (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).