3-(3,4-dimethylpiperidin-4-yl)benzoic acid

C14H19NO2 — CID 66952349

IUPAC3-(3,4-dimethylpiperidin-4-yl)benzoic acid
SMILESCC1CNCCC1(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO2/c1-10-9-15-7-6-14(10,2)12-5-3-4-11(8-12)13(16)17/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,16,17)
InChIKeySWZXYAWPYNSBEI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.27
Rot. Bonds2

About 3-(3,4-dimethylpiperidin-4-yl)benzoic acid

3-(3,4-dimethylpiperidin-4-yl)benzoic acid (PubChem CID 66952349) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperidin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylpiperidin-4-yl)benzoic acid
PubChem CID66952349
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(3,4-dimethylpiperidin-4-yl)benzoic acid
SMILESCC1CNCCC1(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO2/c1-10-9-15-7-6-14(10,2)12-5-3-4-11(8-12)13(16)17/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,16,17)
InChIKeySWZXYAWPYNSBEI-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol
CID 11052767
3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol;phenol
CID 67900798
(4S)-3,4-dimethyl-4-phenylpiperidine
CID 69326944
3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine
CID 22707943
N-[3-(3,4-dimethylpiperidin-4-yl)phenyl]-1-phenylmethanesulfonamide
CID 70182403
3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid
CID 166172443
3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid
CID 166681987
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
3-[1-[[4-(4-fluorophenoxy)phenyl]methyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 66951291
3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 45073187
bis(carbon dioxide);3-[(3R,4R)-3,4-dimethyl-1-[(Z)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]phenol;3-[(3R,4R)-3,4-dimethylpiperidin-4-yl]phenol;methane;[(Z)-2-methylbut-1-enyl]benzene;hydrochloride
CID 162119045
3-(3-fluoroazetidin-3-yl)benzoic acid
CID 138039761

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperidin-4-yl)benzoic acid?
The IUPAC name of 3-(3,4-dimethylpiperidin-4-yl)benzoic acid (CID 66952349) is 3-(3,4-dimethylpiperidin-4-yl)benzoic acid.
What is the SMILES notation for 3-(3,4-dimethylpiperidin-4-yl)benzoic acid?
The canonical SMILES for 3-(3,4-dimethylpiperidin-4-yl)benzoic acid is CC1CNCCC1(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3,4-dimethylpiperidin-4-yl)benzoic acid?
The InChIKey is SWZXYAWPYNSBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-9-15-7-6-14(10,2)12-5-3-4-11(8-12)13(16)17/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,4-dimethylpiperidin-4-yl)benzoic acid?
3-(3,4-dimethylpiperidin-4-yl)benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperidin-4-yl)benzoic acid is sourced from PubChem (CID 66952349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).