1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid

C17H23NO4 — CID 122119479

IUPAC1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CC(C)CC(C(=O)O)C2)cc1C
InChIInChI=1S/C17H23NO4/c1-11-6-14(17(20)21)9-18(8-11)16(19)10-22-15-5-4-12(2)13(3)7-15/h4-5,7,11,14H,6,8-10H2,1-3H3,(H,20,21)
InChIKeyDTQAZLZAHQTQRA-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.25
Rot. Bonds4

About 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119479) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119479
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CC(C)CC(C(=O)O)C2)cc1C
InChIInChI=1S/C17H23NO4/c1-11-6-14(17(20)21)9-18(8-11)16(19)10-22-15-5-4-12(2)13(3)7-15/h4-5,7,11,14H,6,8-10H2,1-3H3,(H,20,21)
InChIKeyDTQAZLZAHQTQRA-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxy-3-methylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117682
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119572
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid
CID 122121422
1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119451
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009
5-methyl-1-[2-[3-[2-(methylamino)-2-oxoethoxy]phenyl]acetyl]piperidine-3-carboxylic acid
CID 122117109
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid (CID 122119479) is 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid is Cc1ccc(OCC(=O)N2CC(C)CC(C(=O)O)C2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DTQAZLZAHQTQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11-6-14(17(20)21)9-18(8-11)16(19)10-22-15-5-4-12(2)13(3)7-15/h4-5,7,11,14H,6,8-10H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).