4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid

C20H22N2O3 — CID 95712320

IUPAC4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(12-16-3-1-9-21-13-16)22-10-2-4-17(14-22)11-15-5-7-18(8-6-15)20(24)25/h1,3,5-9,13,17H,2,4,10-12,14H2,(H,24,25)/t17-/m1/s1
InChIKeyADLNQQFLDYPBCO-QGZVFWFLSA-N
MW338.41 g/mol
LogP2.80
Rot. Bonds5

About 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid

4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid (PubChem CID 95712320) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid
PubChem CID95712320
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(12-16-3-1-9-21-13-16)22-10-2-4-17(14-22)11-15-5-7-18(8-6-15)20(24)25/h1,3,5-9,13,17H,2,4,10-12,14H2,(H,24,25)/t17-/m1/s1
InChIKeyADLNQQFLDYPBCO-QGZVFWFLSA-N
XLogP2.80
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid (CID 95712320) is 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@H]2CCCN(C(=O)Cc3cccnc3)C2)cc1.
What is the InChIKey of 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid?
The InChIKey is ADLNQQFLDYPBCO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(12-16-3-1-9-21-13-16)22-10-2-4-17(14-22)11-15-5-7-18(8-6-15)20(24)25/h1,3,5-9,13,17H,2,4,10-12,14H2,(H,24,25)/t17-/m1/s1.
What are the key properties of 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid?
4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(2-pyridin-3-ylacetyl)piperidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95712320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).