1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid

C17H21N3O3 — CID 68553126

IUPAC1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1C
InChIInChI=1S/C17H21N3O3/c1-3-4-15(21)14-9-13(10-18)16(19-11(14)2)20-7-5-12(6-8-20)17(22)23/h9,12H,3-8H2,1-2H3,(H,22,23)
InChIKeyZNKKZPNFNQFDCN-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.55
Rot. Bonds5

About 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid

1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid (PubChem CID 68553126) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
PubChem CID68553126
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1C
InChIInChI=1S/C17H21N3O3/c1-3-4-15(21)14-9-13(10-18)16(19-11(14)2)20-7-5-12(6-8-20)17(22)23/h9,12H,3-8H2,1-2H3,(H,22,23)
InChIKeyZNKKZPNFNQFDCN-UHFFFAOYSA-N
XLogP2.55
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid (CID 68553126) is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1C.
What is the InChIKey of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid?
The InChIKey is ZNKKZPNFNQFDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-4-15(21)14-9-13(10-18)16(19-11(14)2)20-7-5-12(6-8-20)17(22)23/h9,12H,3-8H2,1-2H3,(H,22,23).
What are the key properties of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid?
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 68553126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).