2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid

C16H19ClN2O2 — CID 83199117

IUPAC2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2cccc(Cl)c2C#N)C1
InChIInChI=1S/C16H19ClN2O2/c1-16(2,15(20)21)11-5-4-8-19(10-11)14-7-3-6-13(17)12(14)9-18/h3,6-7,11H,4-5,8,10H2,1-2H3,(H,20,21)
InChIKeyBCZKUERBKKSOIM-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.54
Rot. Bonds3

About 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83199117) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83199117
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(c2cccc(Cl)c2C#N)C1
InChIInChI=1S/C16H19ClN2O2/c1-16(2,15(20)21)11-5-4-8-19(10-11)14-7-3-6-13(17)12(14)9-18/h3,6-7,11H,4-5,8,10H2,1-2H3,(H,20,21)
InChIKeyBCZKUERBKKSOIM-UHFFFAOYSA-N
XLogP3.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83199117) is 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(c2cccc(Cl)c2C#N)C1.
What is the InChIKey of 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is BCZKUERBKKSOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-16(2,15(20)21)11-5-4-8-19(10-11)14-7-3-6-13(17)12(14)9-18/h3,6-7,11H,4-5,8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 306.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83199117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).