(3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C15H18N2O3 — CID 146109464

IUPAC(3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCOc1cccc(CN2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)c1C
InChIInChI=1S/C15H18N2O3/c1-9-10(4-3-5-13(9)20-2)6-17-7-11-12(8-17)15(19)16-14(11)18/h3-5,11-12H,6-8H2,1-2H3,(H,16,18,19)/t11-,12+
InChIKeyPKRWEUURGWZOMO-TXEJJXNPSA-N
MW274.32 g/mol
LogP0.71
Rot. Bonds3

About (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 146109464) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID146109464
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCOc1cccc(CN2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)c1C
InChIInChI=1S/C15H18N2O3/c1-9-10(4-3-5-13(9)20-2)6-17-7-11-12(8-17)15(19)16-14(11)18/h3-5,11-12H,6-8H2,1-2H3,(H,16,18,19)/t11-,12+
InChIKeyPKRWEUURGWZOMO-TXEJJXNPSA-N
XLogP0.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxy-2-methylphenyl)methyl]piperazine
CID 83707267
6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
CID 74361542
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863865
(3aS)-2-[(2-methoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470775
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684119
(2S,6S)-4-[(2-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 6937591
3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 115071395
2-(3-methoxy-2-methylphenyl)acetaldehyde
CID 144630578
6-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylic acid
CID 69054465

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 146109464) is (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is COc1cccc(CN2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)c1C.
What is the InChIKey of (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is PKRWEUURGWZOMO-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-10(4-3-5-13(9)20-2)6-17-7-11-12(8-17)15(19)16-14(11)18/h3-5,11-12H,6-8H2,1-2H3,(H,16,18,19)/t11-,12+.
What are the key properties of (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 274.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3-methoxy-2-methylphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 146109464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).