2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid

C16H23NO2 — CID 117408077

IUPAC2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
SMILESCC(Cc1cccc(C2CCN(C)CC2)c1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-12(16(18)19)10-13-4-3-5-15(11-13)14-6-8-17(2)9-7-14/h3-5,11-12,14H,6-10H2,1-2H3,(H,18,19)
InChIKeyPINRUWFVXWJCAJ-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.76
Rot. Bonds4

About 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid

2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid (PubChem CID 117408077) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
PubChem CID117408077
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
SMILESCC(Cc1cccc(C2CCN(C)CC2)c1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-12(16(18)19)10-13-4-3-5-15(11-13)14-6-8-17(2)9-7-14/h3-5,11-12,14H,6-10H2,1-2H3,(H,18,19)
InChIKeyPINRUWFVXWJCAJ-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-cyclohexylphenyl)-2-methylpropanoic acid
CID 115006126
2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117444550
2-amino-2-[3-(1-methylpiperidin-4-yl)phenyl]acetic acid
CID 117374139
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
ethane;N-methyl-1-[3-(1-methylpiperidin-4-yl)phenyl]methanamine
CID 144545946
2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
CID 117370492
2-methyl-3-[3-(1-methylpyrrolidin-3-yl)phenyl]propan-1-amine
CID 116988517
2-[3-(1-methylazepan-4-yl)phenyl]ethanol
CID 117339022
3-methyl-2-[3-(1-methylpiperidin-4-yl)phenyl]butan-1-ol
CID 116988907
3-[3-(1-methylpiperidin-4-yl)phenyl]propan-1-amine
CID 117337018
(2S)-2-amino-3-(3-cyclopentylphenyl)propanoic acid;hydrochloride
CID 20637685
3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117485723

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid (CID 117408077) is 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid is CC(Cc1cccc(C2CCN(C)CC2)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid?
The InChIKey is PINRUWFVXWJCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(16(18)19)10-13-4-3-5-15(11-13)14-6-8-17(2)9-7-14/h3-5,11-12,14H,6-10H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid?
2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117408077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).