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

C16H23NO3 — CID 117444550

IUPAC2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
SMILESCC(Cc1cccc(OC2CCN(C)CC2)c1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-12(16(18)19)10-13-4-3-5-15(11-13)20-14-6-8-17(2)9-7-14/h3-5,11-12,14H,6-10H2,1-2H3,(H,18,19)
InChIKeyHZVBSQHCIAUGID-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.42
Rot. Bonds5

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

2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid (PubChem CID 117444550) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
PubChem CID117444550
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
SMILESCC(Cc1cccc(OC2CCN(C)CC2)c1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-12(16(18)19)10-13-4-3-5-15(11-13)20-14-6-8-17(2)9-7-14/h3-5,11-12,14H,6-10H2,1-2H3,(H,18,19)
InChIKeyHZVBSQHCIAUGID-UHFFFAOYSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117457795
2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
CID 117408077
3-amino-2-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117446398
[3-(1-methylpiperidin-4-yl)oxyphenyl]methanamine;hydrochloride
CID 68965595
2-[3-(1-methylpiperidin-4-yl)oxyphenyl]propan-1-ol
CID 117377386
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
cyclopropane;2-methyl-3-[3-[(3-phenoxycyclobutyl)methoxy]phenyl]propanoic acid
CID 144899368
1-[3-(1-methylpiperidin-3-yl)oxyphenyl]propan-2-ol
CID 115005736
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117473404
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
CID 67530586
CID 67530586
2-benzyl-N-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]benzamide
CID 69193811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid (CID 117444550) is 2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid is CC(Cc1cccc(OC2CCN(C)CC2)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid?
The InChIKey is HZVBSQHCIAUGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(16(18)19)10-13-4-3-5-15(11-13)20-14-6-8-17(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)oxyphenyl]propanoic acid?
2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 117444550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).