3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid

C22H26N2O3 — CID 124965145

IUPAC3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCC[C@@H](c2cc(-c3cccc(C(=O)O)c3)ccn2)C1
InChIInChI=1S/C22H26N2O3/c1-22(2,3)21(27)24-11-5-8-18(14-24)19-13-16(9-10-23-19)15-6-4-7-17(12-15)20(25)26/h4,6-7,9-10,12-13,18H,5,8,11,14H2,1-3H3,(H,25,26)/t18-/m1/s1
InChIKeyICTFEQOOGHLRIR-GOSISDBHSA-N
MW366.46 g/mol
LogP4.20
Rot. Bonds3

About 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid

3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid (PubChem CID 124965145) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid
PubChem CID124965145
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid
SMILESCC(C)(C)C(=O)N1CCC[C@@H](c2cc(-c3cccc(C(=O)O)c3)ccn2)C1
InChIInChI=1S/C22H26N2O3/c1-22(2,3)21(27)24-11-5-8-18(14-24)19-13-16(9-10-23-19)15-6-4-7-17(12-15)20(25)26/h4,6-7,9-10,12-13,18H,5,8,11,14H2,1-3H3,(H,25,26)/t18-/m1/s1
InChIKeyICTFEQOOGHLRIR-GOSISDBHSA-N
XLogP4.20
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid?
The IUPAC name of 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid (CID 124965145) is 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid is CC(C)(C)C(=O)N1CCC[C@@H](c2cc(-c3cccc(C(=O)O)c3)ccn2)C1.
What is the InChIKey of 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid?
The InChIKey is ICTFEQOOGHLRIR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22(2,3)21(27)24-11-5-8-18(14-24)19-13-16(9-10-23-19)15-6-4-7-17(12-15)20(25)26/h4,6-7,9-10,12-13,18H,5,8,11,14H2,1-3H3,(H,25,26)/t18-/m1/s1.
What are the key properties of 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid?
3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 124965145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).