2-(piperidin-3-ylmethyl)benzoic acid

C13H17NO2 — CID 84786861

IUPAC2-(piperidin-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CC1CCCNC1
InChIInChI=1S/C13H17NO2/c15-13(16)12-6-2-1-5-11(12)8-10-4-3-7-14-9-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)
InChIKeyNMHJOJHLKFEAFU-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.93
Rot. Bonds3

About 2-(piperidin-3-ylmethyl)benzoic acid

2-(piperidin-3-ylmethyl)benzoic acid (PubChem CID 84786861) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(piperidin-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(piperidin-3-ylmethyl)benzoic acid
PubChem CID84786861
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(piperidin-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CC1CCCNC1
InChIInChI=1S/C13H17NO2/c15-13(16)12-6-2-1-5-11(12)8-10-4-3-7-14-9-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)
InChIKeyNMHJOJHLKFEAFU-UHFFFAOYSA-N
XLogP1.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3S)-piperidin-3-yl]methyl]benzamide
CID 154457528
3-[(2-prop-1-en-2-ylphenyl)methyl]piperidine
CID 66809492
N,N-dimethyl-1-[2-(piperidin-3-ylmethyl)phenyl]methanamine
CID 84795677
3-[(2,3-dichlorophenyl)methyl]piperidine
CID 91178565
3-[(2-methoxyphenyl)methyl]piperidine
CID 5005916
2-hydroxy-4-methoxy-5-(piperidin-3-ylmethyl)benzoic acid
CID 117417246
2-benzyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462305
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
3-[(2,3-dimethylphenyl)methyl]piperidine
CID 62548706
1-(piperidin-3-ylmethyl)naphthalen-2-ol
CID 84801092
2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid
CID 117435356
2-(pyrrolidin-3-ylmethyl)phenol
CID 82599560

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-3-ylmethyl)benzoic acid?
The IUPAC name of 2-(piperidin-3-ylmethyl)benzoic acid (CID 84786861) is 2-(piperidin-3-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(piperidin-3-ylmethyl)benzoic acid?
The canonical SMILES for 2-(piperidin-3-ylmethyl)benzoic acid is O=C(O)c1ccccc1CC1CCCNC1.
What is the InChIKey of 2-(piperidin-3-ylmethyl)benzoic acid?
The InChIKey is NMHJOJHLKFEAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)12-6-2-1-5-11(12)8-10-4-3-7-14-9-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16).
What are the key properties of 2-(piperidin-3-ylmethyl)benzoic acid?
2-(piperidin-3-ylmethyl)benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-3-ylmethyl)benzoic acid is sourced from PubChem (CID 84786861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).