4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid

C16H21NO3 — CID 71752612

IUPAC4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid
SMILESCC(CN1CCCCC1)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20/h5-8,12H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyDUFFTQXSWOMYLQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.69
Rot. Bonds5

About 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid

4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid (PubChem CID 71752612) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid
PubChem CID71752612
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid
SMILESCC(CN1CCCCC1)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20/h5-8,12H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyDUFFTQXSWOMYLQ-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid?
The IUPAC name of 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid (CID 71752612) is 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid.
What is the SMILES notation for 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid?
The canonical SMILES for 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid is CC(CN1CCCCC1)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid?
The InChIKey is DUFFTQXSWOMYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20/h5-8,12H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid?
4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-piperidin-1-ylpropanoyl)benzoic acid is sourced from PubChem (CID 71752612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).