1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

C13H16N2O2 — CID 67928969

IUPAC1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CCN(c3ccccc3)C2C1
InChIInChI=1S/C13H16N2O2/c16-13(17)14-8-10-6-7-15(12(10)9-14)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,16,17)
InChIKeyHIZBEPCNFDLAGN-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.88
Rot. Bonds1

About 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid

1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 67928969) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID67928969
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CCN(c3ccccc3)C2C1
InChIInChI=1S/C13H16N2O2/c16-13(17)14-8-10-6-7-15(12(10)9-14)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,16,17)
InChIKeyHIZBEPCNFDLAGN-UHFFFAOYSA-N
XLogP1.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 67928969) is 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is O=C(O)N1CC2CCN(c3ccccc3)C2C1.
What is the InChIKey of 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is HIZBEPCNFDLAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13(17)14-8-10-6-7-15(12(10)9-14)11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,16,17).
What are the key properties of 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 67928969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).