3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid

C16H22ClNO2 — CID 83983457

IUPAC3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCC(CC1CCN(Cc2cccc(Cl)c2)CC1)C(=O)O
InChIInChI=1S/C16H22ClNO2/c1-12(16(19)20)9-13-5-7-18(8-6-13)11-14-3-2-4-15(17)10-14/h2-4,10,12-13H,5-9,11H2,1H3,(H,19,20)
InChIKeyMWUAOMRQUPYOLW-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.66
Rot. Bonds5

About 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid

3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid (PubChem CID 83983457) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid
PubChem CID83983457
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCC(CC1CCN(Cc2cccc(Cl)c2)CC1)C(=O)O
InChIInChI=1S/C16H22ClNO2/c1-12(16(19)20)9-13-5-7-18(8-6-13)11-14-3-2-4-15(17)10-14/h2-4,10,12-13H,5-9,11H2,1H3,(H,19,20)
InChIKeyMWUAOMRQUPYOLW-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 106838072
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838
1-[(3-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 1343521
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid (CID 83983457) is 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid is CC(CC1CCN(Cc2cccc(Cl)c2)CC1)C(=O)O.
What is the InChIKey of 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid?
The InChIKey is MWUAOMRQUPYOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12(16(19)20)9-13-5-7-18(8-6-13)11-14-3-2-4-15(17)10-14/h2-4,10,12-13H,5-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid?
3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 295.81 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83983457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).