2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid

C16H23NO4 — CID 84747599

IUPAC2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
SMILESCOc1cccc(C(C(=O)O)N2CCCC(C)C2)c1OC
InChIInChI=1S/C16H23NO4/c1-11-6-5-9-17(10-11)14(16(18)19)12-7-4-8-13(20-2)15(12)21-3/h4,7-8,11,14H,5-6,9-10H2,1-3H3,(H,18,19)
InChIKeyNDHZRJBSRRXQJI-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.56
Rot. Bonds5

About 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid

2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid (PubChem CID 84747599) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
PubChem CID84747599
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
SMILESCOc1cccc(C(C(=O)O)N2CCCC(C)C2)c1OC
InChIInChI=1S/C16H23NO4/c1-11-6-5-9-17(10-11)14(16(18)19)12-7-4-8-13(20-2)15(12)21-3/h4,7-8,11,14H,5-6,9-10H2,1-3H3,(H,18,19)
InChIKeyNDHZRJBSRRXQJI-UHFFFAOYSA-N
XLogP2.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,3-dimethoxyphenyl)-2-[(3R)-3-methylpiperidin-1-yl]ethanamine
CID 30069929
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820
1-(2-methoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-2-amine
CID 55022025
2-(2,6-dimethylmorpholin-4-yl)-2-(2-methoxyphenyl)acetic acid
CID 84746481
(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
CID 97187301
1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4528845
1-[1-(2,3-dimethoxyphenyl)pentyl]piperidine-3-carboxylic acid
CID 3979028
2-(2-methoxyphenyl)-2-(3-methylpiperidin-1-yl)acetonitrile
CID 84756823
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 4654889
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
2-(3-methylpiperidin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanamine
CID 171158059
2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979245

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid (CID 84747599) is 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid is COc1cccc(C(C(=O)O)N2CCCC(C)C2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid?
The InChIKey is NDHZRJBSRRXQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-6-5-9-17(10-11)14(16(18)19)12-7-4-8-13(20-2)15(12)21-3/h4,7-8,11,14H,5-6,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid?
2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 84747599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).