3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid

C16H23NO2 — CID 91305743

IUPAC3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid
SMILESCC1(C)CCCN(c2cccc(C(=O)O)c2)C1(C)C
InChIInChI=1S/C16H23NO2/c1-15(2)9-6-10-17(16(15,3)4)13-8-5-7-12(11-13)14(18)19/h5,7-8,11H,6,9-10H2,1-4H3,(H,18,19)
InChIKeySWAATFHZGIXERO-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.79
Rot. Bonds2

About 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid

3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid (PubChem CID 91305743) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid
PubChem CID91305743
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid
SMILESCC1(C)CCCN(c2cccc(C(=O)O)c2)C1(C)C
InChIInChI=1S/C16H23NO2/c1-15(2)9-6-10-17(16(15,3)4)13-8-5-7-12(11-13)14(18)19/h5,7-8,11H,6,9-10H2,1-4H3,(H,18,19)
InChIKeySWAATFHZGIXERO-UHFFFAOYSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(5-oxo-4,6-diazaspiro[2.4]heptan-6-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid (CID 91305743) is 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid is CC1(C)CCCN(c2cccc(C(=O)O)c2)C1(C)C.
What is the InChIKey of 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid?
The InChIKey is SWAATFHZGIXERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-15(2)9-6-10-17(16(15,3)4)13-8-5-7-12(11-13)14(18)19/h5,7-8,11H,6,9-10H2,1-4H3,(H,18,19).
What are the key properties of 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid?
3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3-tetramethylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 91305743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).