2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid

C16H23NO2 — CID 117024644

IUPAC2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid
SMILESCc1ccccc1N1CCC(CC(=O)O)C(C)(C)C1
InChIInChI=1S/C16H23NO2/c1-12-6-4-5-7-14(12)17-9-8-13(10-15(18)19)16(2,3)11-17/h4-7,13H,8-11H2,1-3H3,(H,18,19)
InChIKeyCCGFNAXCVPFTBJ-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.32
Rot. Bonds3

About 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid

2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid (PubChem CID 117024644) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid
PubChem CID117024644
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid
SMILESCc1ccccc1N1CCC(CC(=O)O)C(C)(C)C1
InChIInChI=1S/C16H23NO2/c1-12-6-4-5-7-14(12)17-9-8-13(10-15(18)19)16(2,3)11-17/h4-7,13H,8-11H2,1-3H3,(H,18,19)
InChIKeyCCGFNAXCVPFTBJ-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2,6-dimethylphenyl)-3,3-dimethylpiperidin-4-yl]methanol
CID 117024942
3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587
2-(1-benzyl-2,2-dimethylpyrrolidin-3-yl)acetic acid
CID 83851242
2-[1-(2-bromophenyl)-3,3-dimethylpiperidin-4-yl]ethanol
CID 117024704
[4,4-dimethyl-1-(2-methylphenyl)piperidin-3-yl]methanol
CID 117025837
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)benzoate
CID 117024402
2-acetyl-2-(methylamino)-4-(2-methylphenyl)piperazine-1-carboxylic acid
CID 69365331
2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid
CID 98770791
3-cyclopropyl-3-methyl-1-(2-methylphenyl)piperazine
CID 64926213
2-(3,3-dimethyl-1-pentylpiperidin-4-yl)acetic acid
CID 117024642
1-(2-bromophenyl)-3,3-dimethylpiperidin-4-ol
CID 117024252
2-[1-(2-carbamoylphenyl)piperidin-4-yl]acetic acid
CID 79608319

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid (CID 117024644) is 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid is Cc1ccccc1N1CCC(CC(=O)O)C(C)(C)C1.
What is the InChIKey of 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid?
The InChIKey is CCGFNAXCVPFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-6-4-5-7-14(12)17-9-8-13(10-15(18)19)16(2,3)11-17/h4-7,13H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid?
2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid has a molecular weight of 261.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-1-(2-methylphenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 117024644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).