2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid

C15H18ClN3O2 — CID 107056581

IUPAC2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2nccc(C#N)c2Cl)C1
InChIInChI=1S/C15H18ClN3O2/c1-15(2,14(20)21)11-4-3-7-19(9-11)13-12(16)10(8-17)5-6-18-13/h5-6,11H,3-4,7,9H2,1-2H3,(H,20,21)
InChIKeyLQFLYVLLUAHYQL-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.93
Rot. Bonds3

About 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 107056581) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID107056581
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2nccc(C#N)c2Cl)C1
InChIInChI=1S/C15H18ClN3O2/c1-15(2,14(20)21)11-4-3-7-19(9-11)13-12(16)10(8-17)5-6-18-13/h5-6,11H,3-4,7,9H2,1-2H3,(H,20,21)
InChIKeyLQFLYVLLUAHYQL-UHFFFAOYSA-N
XLogP2.93
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-cyanopyridazin-3-yl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197968
2-[1-(4-cyano-3-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197124
2-[1-(2-cyano-4-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197733
2-[[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]methylamino]acetic acid
CID 107061429
3-chloro-2-(3-methylpyrrolidin-1-yl)pyridine-4-carbonitrile
CID 107057088
2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83199117
3-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)pyridine-4-carbonitrile
CID 107058347
2-methyl-2-(1-pyrimidin-4-ylpiperidin-3-yl)propanoic acid
CID 83197349
N-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-4-yl]acetamide
CID 107058314
3-chloro-2-(4-oxopiperidin-1-yl)pyridine-4-carbonitrile
CID 107059231
2-[1-(4-cyano-6-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 114765581
1-(3-chloro-4-cyano-2-pyridinyl)-N-methylpyrrolidine-2-carboxamide
CID 107057278

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid (CID 107056581) is 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(c2nccc(C#N)c2Cl)C1.
What is the InChIKey of 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is LQFLYVLLUAHYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-15(2,14(20)21)11-4-3-7-19(9-11)13-12(16)10(8-17)5-6-18-13/h5-6,11H,3-4,7,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 307.78 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-cyano-2-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 107056581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).