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

C12H15N3O2 — CID 22646976

IUPAC1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CCN(c3cccnc3)C2C1
InChIInChI=1S/C12H15N3O2/c16-12(17)14-7-9-3-5-15(11(9)8-14)10-2-1-4-13-6-10/h1-2,4,6,9,11H,3,5,7-8H2,(H,16,17)
InChIKeyQUHFFGBIIGCTEL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.27
Rot. Bonds1

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

1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 22646976) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID22646976
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CCN(c3cccnc3)C2C1
InChIInChI=1S/C12H15N3O2/c16-12(17)14-7-9-3-5-15(11(9)8-14)10-2-1-4-13-6-10/h1-2,4,6,9,11H,3,5,7-8H2,(H,16,17)
InChIKeyQUHFFGBIIGCTEL-UHFFFAOYSA-N
XLogP1.27
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of 1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 22646976) is 1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is O=C(O)N1CC2CCN(c3cccnc3)C2C1.
What is the InChIKey of 1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is QUHFFGBIIGCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-12(17)14-7-9-3-5-15(11(9)8-14)10-2-1-4-13-6-10/h1-2,4,6,9,11H,3,5,7-8H2,(H,16,17).
What are the key properties of 1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 22646976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).