4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride

C12H16ClNO2 — CID 154574772

IUPAC4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc([C@@H]2CCCNC2)cc1
InChIInChI=1S/C12H15NO2.ClH/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11;/h3-6,11,13H,1-2,7-8H2,(H,14,15);1H/t11-;/m1./s1
InChIKeyFTAAPDIIUFMVKX-RFVHGSKJSA-N
MW241.72 g/mol
LogP2.27
Rot. Bonds2

About 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride

4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride (PubChem CID 154574772) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
PubChem CID154574772
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc([C@@H]2CCCNC2)cc1
InChIInChI=1S/C12H15NO2.ClH/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11;/h3-6,11,13H,1-2,7-8H2,(H,14,15);1H/t11-;/m1./s1
InChIKeyFTAAPDIIUFMVKX-RFVHGSKJSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-piperidin-3-ylphenyl)ethanone
CID 83404173
N-cyclobutyl-4-[(3R)-piperidin-3-yl]benzamide
CID 97190592
N-(cyclopropylmethyl)-4-piperidin-3-ylbenzamide;hydrochloride
CID 172654364
(4,4-difluoropiperidin-1-yl)-(4-piperidin-3-ylphenyl)methanone;hydrochloride
CID 172654394
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
N-ethyl-4-piperidin-3-ylbenzamide
CID 172654355
4-(4-cyclobutylphenyl)benzoic acid
CID 116506494
3-(4-piperidin-3-ylphenyl)propanoic acid
CID 116988287
1-(4-piperidin-3-ylphenyl)cyclopropane-1-carboxylic acid
CID 116988322
4-[5-[(3S)-piperidin-3-yl]pyrazin-2-yl]benzoic acid
CID 95825430
(3S)-3-[4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 45074262
(3R)-3-[4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 45074264

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride (CID 154574772) is 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc([C@@H]2CCCNC2)cc1.
What is the InChIKey of 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride?
The InChIKey is FTAAPDIIUFMVKX-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11;/h3-6,11,13H,1-2,7-8H2,(H,14,15);1H/t11-;/m1./s1.
What are the key properties of 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride?
4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride has a molecular weight of 241.72 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 4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 154574772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).