1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid

C12H13N3O3 — CID 64588741

IUPAC1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2cccc(C#N)n2)C1
InChIInChI=1S/C12H13N3O3/c1-18-9-5-10(12(16)17)15(7-9)11-4-2-3-8(6-13)14-11/h2-4,9-10H,5,7H2,1H3,(H,16,17)
InChIKeySPZGRGPUEAKYDU-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.63
Rot. Bonds3

About 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 64588741) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID64588741
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2cccc(C#N)n2)C1
InChIInChI=1S/C12H13N3O3/c1-18-9-5-10(12(16)17)15(7-9)11-4-2-3-8(6-13)14-11/h2-4,9-10H,5,7H2,1H3,(H,16,17)
InChIKeySPZGRGPUEAKYDU-UHFFFAOYSA-N
XLogP0.63
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 64588741) is 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(c2cccc(C#N)n2)C1.
What is the InChIKey of 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is SPZGRGPUEAKYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-9-5-10(12(16)17)15(7-9)11-4-2-3-8(6-13)14-11/h2-4,9-10H,5,7H2,1H3,(H,16,17).
What are the key properties of 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64588741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).