[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone

C23H34N2O3 — CID 171385376

IUPAC[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESCCOCCN1C[C@H]2CN(C(=O)C3CCOCC3)[C@H](c3ccccc3C)[C@H]2C1
InChIInChI=1S/C23H34N2O3/c1-3-27-13-10-24-14-19-15-25(23(26)18-8-11-28-12-9-18)22(21(19)16-24)20-7-5-4-6-17(20)2/h4-7,18-19,21-22H,3,8-16H2,1-2H3/t19-,21-,22+/m0/s1
InChIKeyISILRRQNLGYXJZ-ILWGZMRPSA-N
MW386.54 g/mol
LogP2.89
Rot. Bonds6

About [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone

[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (PubChem CID 171385376) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
PubChem CID171385376
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESCCOCCN1C[C@H]2CN(C(=O)C3CCOCC3)[C@H](c3ccccc3C)[C@H]2C1
InChIInChI=1S/C23H34N2O3/c1-3-27-13-10-24-14-19-15-25(23(26)18-8-11-28-12-9-18)22(21(19)16-24)20-7-5-4-6-17(20)2/h4-7,18-19,21-22H,3,8-16H2,1-2H3/t19-,21-,22+/m0/s1
InChIKeyISILRRQNLGYXJZ-ILWGZMRPSA-N
XLogP2.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (CID 171385376) is [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is CCOCCN1C[C@H]2CN(C(=O)C3CCOCC3)[C@H](c3ccccc3C)[C@H]2C1.
What is the InChIKey of [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The InChIKey is ISILRRQNLGYXJZ-ILWGZMRPSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-3-27-13-10-24-14-19-15-25(23(26)18-8-11-28-12-9-18)22(21(19)16-24)20-7-5-4-6-17(20)2/h4-7,18-19,21-22H,3,8-16H2,1-2H3/t19-,21-,22+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone has a molecular weight of 386.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 171385376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).