3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid

C16H21N3O2 — CID 81050038

IUPAC3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid
SMILESCc1cc(N2CCCCC2CCC(=O)O)c(C#N)c(C)n1
InChIInChI=1S/C16H21N3O2/c1-11-9-15(14(10-17)12(2)18-11)19-8-4-3-5-13(19)6-7-16(20)21/h9,13H,3-8H2,1-2H3,(H,20,21)
InChIKeyRHYNAZSYULRYQQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.79
Rot. Bonds4

About 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid

3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid (PubChem CID 81050038) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid
PubChem CID81050038
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid
SMILESCc1cc(N2CCCCC2CCC(=O)O)c(C#N)c(C)n1
InChIInChI=1S/C16H21N3O2/c1-11-9-15(14(10-17)12(2)18-11)19-8-4-3-5-13(19)6-7-16(20)21/h9,13H,3-8H2,1-2H3,(H,20,21)
InChIKeyRHYNAZSYULRYQQ-UHFFFAOYSA-N
XLogP2.79
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidine-2-carboxylic acid
CID 81050172
1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid
CID 81060800
2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 81061191
3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid
CID 114880128
ethyl 1-(3-cyano-2,6-dimethyl-4-pyridinyl)pyrrolidine-2-carboxylate
CID 81060455
1-(3-cyano-2,6-dimethyl-4-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 81060702
3-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]propanoic acid
CID 81049314
3-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]propanoic acid
CID 63674267
3-[1-(2-methylpyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 62785287
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,6-dimethylpyridine-3-carbonitrile
CID 81060387
3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 136958739
4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholine-3-carboxylic acid
CID 82904975

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid (CID 81050038) is 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid is Cc1cc(N2CCCCC2CCC(=O)O)c(C#N)c(C)n1.
What is the InChIKey of 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid?
The InChIKey is RHYNAZSYULRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-9-15(14(10-17)12(2)18-11)19-8-4-3-5-13(19)6-7-16(20)21/h9,13H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid?
3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyano-2,6-dimethyl-4-pyridinyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 81050038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).