2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid

C16H23NO2 — CID 113314657

IUPAC2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
SMILESCC1(C)CCN(Cc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H23NO2/c1-16(2)7-9-17(10-8-16)12-14-6-4-3-5-13(14)11-15(18)19/h3-6H,7-12H2,1-2H3,(H,18,19)
InChIKeyCZVQPWNPSWGDCP-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.94
Rot. Bonds4

About 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid

2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid (PubChem CID 113314657) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
PubChem CID113314657
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
SMILESCC1(C)CCN(Cc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H23NO2/c1-16(2)7-9-17(10-8-16)12-14-6-4-3-5-13(14)11-15(18)19/h3-6H,7-12H2,1-2H3,(H,18,19)
InChIKeyCZVQPWNPSWGDCP-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 107160855
2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979989
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
N-[[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 55155178
2-[(4,4-dimethylpiperidin-1-yl)methyl]benzohydrazide
CID 63573428
2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 115462352
2-[2-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 115465549
2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 115462730
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 113314722
1-[[2-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxamide
CID 114081807
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid (CID 113314657) is 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid is CC1(C)CCN(Cc2ccccc2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is CZVQPWNPSWGDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2)7-9-17(10-8-16)12-14-6-4-3-5-13(14)11-15(18)19/h3-6H,7-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid?
2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 261.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 113314657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).