5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid

C15H19FN2O4 — CID 155345777

IUPAC5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid
SMILESCN1CC2CN(c3ccccc3F)CC2C1.O=C(O)C(=O)O
InChIInChI=1S/C13H17FN2.C2H2O4/c1-15-6-10-8-16(9-11(10)7-15)13-5-3-2-4-12(13)14;3-1(4)2(5)6/h2-5,10-11H,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyJKDRCNNLKCKQLN-UHFFFAOYSA-N
MW310.32 g/mol
LogP0.98
Rot. Bonds1

About 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid

5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid (PubChem CID 155345777) has the molecular formula C15H19FN2O4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid
PubChem CID155345777
Molecular FormulaC15H19FN2O4
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid
SMILESCN1CC2CN(c3ccccc3F)CC2C1.O=C(O)C(=O)O
InChIInChI=1S/C13H17FN2.C2H2O4/c1-15-6-10-8-16(9-11(10)7-15)13-5-3-2-4-12(13)14;3-1(4)2(5)6/h2-5,10-11H,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyJKDRCNNLKCKQLN-UHFFFAOYSA-N
XLogP0.98
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid?
The IUPAC name of 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid (CID 155345777) is 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid?
The canonical SMILES for 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid is CN1CC2CN(c3ccccc3F)CC2C1.O=C(O)C(=O)O.
What is the InChIKey of 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid?
The InChIKey is JKDRCNNLKCKQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2.C2H2O4/c1-15-6-10-8-16(9-11(10)7-15)13-5-3-2-4-12(13)14;3-1(4)2(5)6/h2-5,10-11H,6-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid?
5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid has a molecular weight of 310.32 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;oxalic acid is sourced from PubChem (CID 155345777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).