4-(4-methylpiperidin-1-yl)benzoic acid

C13H17NO2 — CID 654809

IUPAC4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyZIFMYTNXBNDWLU-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.62
Rot. Bonds2

About 4-(4-methylpiperidin-1-yl)benzoic acid

4-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 654809) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID654809
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKeyZIFMYTNXBNDWLU-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 4-(4-methylpiperidin-1-yl)benzoic acid (CID 654809) is 4-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)benzoic acid is CC1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is ZIFMYTNXBNDWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16).
What are the key properties of 4-(4-methylpiperidin-1-yl)benzoic acid?
4-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 654809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).