1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid

C17H23NO5 — CID 122119451

IUPAC1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccccc1OCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C17H23NO5/c1-3-22-14-6-4-5-7-15(14)23-11-16(19)18-9-12(2)8-13(10-18)17(20)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyYDEKWWXWVAKYQW-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.03
Rot. Bonds6

About 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119451) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119451
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccccc1OCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C17H23NO5/c1-3-22-14-6-4-5-7-15(14)23-11-16(19)18-9-12(2)8-13(10-18)17(20)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyYDEKWWXWVAKYQW-UHFFFAOYSA-N
XLogP2.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-ethoxyphenoxy)ethanone
CID 106671784
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
(3S,4S)-1-[2-(2-ethoxyphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950377
2-[1-[2-(2-ethoxyphenoxy)acetyl]azetidin-3-yl]acetic acid
CID 64603134
1-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346
1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119572
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119479
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108534050

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid (CID 122119451) is 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid is CCOc1ccccc1OCC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is YDEKWWXWVAKYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-22-14-6-4-5-7-15(14)23-11-16(19)18-9-12(2)8-13(10-18)17(20)21/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).