3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid

C16H23NO2 — CID 43538761

IUPAC3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-13(16(18)19)12-17-9-7-15(8-10-17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,18,19)
InChIKeyKEKVOBBTRWMYOV-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.66
Rot. Bonds5

About 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid

3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid (PubChem CID 43538761) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
PubChem CID43538761
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-13(16(18)19)12-17-9-7-15(8-10-17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,18,19)
InChIKeyKEKVOBBTRWMYOV-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-benzylpiperidin-1-yl)-2-methylpropanehydrazide
CID 63573249
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 42035725
(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid
CID 159832849
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
4-benzyl-1-[2-(bromomethyl)-3-methylbutyl]piperidine
CID 65011955
4-benzyl-1-(3-methylbutyl)piperidine
CID 59512021
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 174298684
4-[(1S,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 6603988
2-(4-benzylpiperidin-1-yl)-N-(1-cyclopropylethyl)acetamide
CID 78719824
4-[(1R,2R)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 54452622

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid (CID 43538761) is 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid is CC(CN1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid?
The InChIKey is KEKVOBBTRWMYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(16(18)19)12-17-9-7-15(8-10-17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,18,19).
What are the key properties of 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid?
3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 43538761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).