1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid

C14H17N3O2 — CID 81060702

IUPAC1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)C2C)c(C#N)c(C)n1
InChIInChI=1S/C14H17N3O2/c1-8-6-13(12(7-15)9(2)16-8)17-5-4-11(10(17)3)14(18)19/h6,10-11H,4-5H2,1-3H3,(H,18,19)
InChIKeyDIQRHXMKMRQXRR-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.87
Rot. Bonds2

About 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid

1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 81060702) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID81060702
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C(=O)O)C2C)c(C#N)c(C)n1
InChIInChI=1S/C14H17N3O2/c1-8-6-13(12(7-15)9(2)16-8)17-5-4-11(10(17)3)14(18)19/h6,10-11H,4-5H2,1-3H3,(H,18,19)
InChIKeyDIQRHXMKMRQXRR-UHFFFAOYSA-N
XLogP1.87
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid (CID 81060702) is 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid is Cc1cc(N2CCC(C(=O)O)C2C)c(C#N)c(C)n1.
What is the InChIKey of 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DIQRHXMKMRQXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-6-13(12(7-15)9(2)16-8)17-5-4-11(10(17)3)14(18)19/h6,10-11H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81060702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).