1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid

C20H30N2O4 — CID 171708241

IUPAC1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
SMILESCCOCCN1C[C@@H]2CN(C(C)=O)[C@@H](c3ccccc3C)[C@@H]2C1.O=CO
InChIInChI=1S/C19H28N2O2.CH2O2/c1-4-23-10-9-20-11-16-12-21(15(3)22)19(18(16)13-20)17-8-6-5-7-14(17)2;2-1-3/h5-8,16,18-19H,4,9-13H2,1-3H3;1H,(H,2,3)/t16-,18-,19+;/m1./s1
InChIKeyRHEBBZKBBUMKDL-PJOTVVLISA-N
MW362.47 g/mol
LogP2.18
Rot. Bonds5

About 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid

1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid (PubChem CID 171708241) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid.

Molecular Properties

Compound Name1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
PubChem CID171708241
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
SMILESCCOCCN1C[C@@H]2CN(C(C)=O)[C@@H](c3ccccc3C)[C@@H]2C1.O=CO
InChIInChI=1S/C19H28N2O2.CH2O2/c1-4-23-10-9-20-11-16-12-21(15(3)22)19(18(16)13-20)17-8-6-5-7-14(17)2;2-1-3/h5-8,16,18-19H,4,9-13H2,1-3H3;1H,(H,2,3)/t16-,18-,19+;/m1./s1
InChIKeyRHEBBZKBBUMKDL-PJOTVVLISA-N
XLogP2.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid?
The IUPAC name of 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid (CID 171708241) is 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid.
What is the SMILES notation for 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid?
The canonical SMILES for 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid is CCOCCN1C[C@@H]2CN(C(C)=O)[C@@H](c3ccccc3C)[C@@H]2C1.O=CO.
What is the InChIKey of 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid?
The InChIKey is RHEBBZKBBUMKDL-PJOTVVLISA-N. The full InChI is InChI=1S/C19H28N2O2.CH2O2/c1-4-23-10-9-20-11-16-12-21(15(3)22)19(18(16)13-20)17-8-6-5-7-14(17)2;2-1-3/h5-8,16,18-19H,4,9-13H2,1-3H3;1H,(H,2,3)/t16-,18-,19+;/m1./s1.
What are the key properties of 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid?
1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid has a molecular weight of 362.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid is sourced from PubChem (CID 171708241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).