benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate

C21H25NO3 — CID 57026029

IUPACbenzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
SMILESO=C(OCc1ccccc1)C(O)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H25NO3/c23-20(21(24)25-16-18-7-3-1-4-8-18)15-17-9-11-19(12-10-17)22-13-5-2-6-14-22/h1,3-4,7-12,20,23H,2,5-6,13-16H2
InChIKeyXRHFOMXZGLEQCK-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.32
Rot. Bonds6

About benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate

benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate (PubChem CID 57026029) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
PubChem CID57026029
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate
SMILESO=C(OCc1ccccc1)C(O)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H25NO3/c23-20(21(24)25-16-18-7-3-1-4-8-18)15-17-9-11-19(12-10-17)22-13-5-2-6-14-22/h1,3-4,7-12,20,23H,2,5-6,13-16H2
InChIKeyXRHFOMXZGLEQCK-UHFFFAOYSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
2-phenyl-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 82160408
(3R)-3-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 131872358
1-(4-piperidin-1-ylphenyl)butan-2-ol
CID 82160958
benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate
CID 155282536
benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxypropanoate
CID 23238101
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
carbamic acid;1-phenylpiperidine
CID 161473217
2-(4-hydroxyphenyl)-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 83953409
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate?
The IUPAC name of benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate (CID 57026029) is benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate.
What is the SMILES notation for benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate?
The canonical SMILES for benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate is O=C(OCc1ccccc1)C(O)Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate?
The InChIKey is XRHFOMXZGLEQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-20(21(24)25-16-18-7-3-1-4-8-18)15-17-9-11-19(12-10-17)22-13-5-2-6-14-22/h1,3-4,7-12,20,23H,2,5-6,13-16H2.
What are the key properties of benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate?
benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate has a molecular weight of 339.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-3-(4-piperidin-1-ylphenyl)propanoate is sourced from PubChem (CID 57026029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).