3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid

C17H25NO2 — CID 62216017

IUPAC3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1cc(C)cc(CN2CCC(CCC(=O)O)CC2)c1
InChIInChI=1S/C17H25NO2/c1-13-9-14(2)11-16(10-13)12-18-7-5-15(6-8-18)3-4-17(19)20/h9-11,15H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyHTQIMISBUUAKHH-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.38
Rot. Bonds5

About 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid

3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid (PubChem CID 62216017) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
PubChem CID62216017
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1cc(C)cc(CN2CCC(CCC(=O)O)CC2)c1
InChIInChI=1S/C17H25NO2/c1-13-9-14(2)11-16(10-13)12-18-7-5-15(6-8-18)3-4-17(19)20/h9-11,15H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyHTQIMISBUUAKHH-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
CID 65477435
3-(1-benzylazepan-4-yl)propanoic acid
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3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid
CID 65060027
2-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68846400
3-[1-[(5-methyl-2-pyridinyl)methyl]piperidin-4-yl]propanoic acid
CID 81320286
3-[1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062881
3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 65062242
3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218058
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid (CID 62216017) is 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid is Cc1cc(C)cc(CN2CCC(CCC(=O)O)CC2)c1.
What is the InChIKey of 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid?
The InChIKey is HTQIMISBUUAKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-9-14(2)11-16(10-13)12-18-7-5-15(6-8-18)3-4-17(19)20/h9-11,15H,3-8,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid?
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62216017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).