2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid

C16H23NO2 — CID 117013336

IUPAC2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid
SMILESCc1cc(C)cc(N2CCCC(C)(CC(=O)O)C2)c1
InChIInChI=1S/C16H23NO2/c1-12-7-13(2)9-14(8-12)17-6-4-5-16(3,11-17)10-15(18)19/h7-9H,4-6,10-11H2,1-3H3,(H,18,19)
InChIKeyXKKZVXCKZNKBCZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.38
Rot. Bonds3

About 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid

2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid (PubChem CID 117013336) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid
PubChem CID117013336
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid
SMILESCc1cc(C)cc(N2CCCC(C)(CC(=O)O)C2)c1
InChIInChI=1S/C16H23NO2/c1-12-7-13(2)9-14(8-12)17-6-4-5-16(3,11-17)10-15(18)19/h7-9H,4-6,10-11H2,1-3H3,(H,18,19)
InChIKeyXKKZVXCKZNKBCZ-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid (CID 117013336) is 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid is Cc1cc(C)cc(N2CCCC(C)(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid?
The InChIKey is XKKZVXCKZNKBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-13(2)9-14(8-12)17-6-4-5-16(3,11-17)10-15(18)19/h7-9H,4-6,10-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid?
2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid has a molecular weight of 261.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 117013336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).