1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid

C17H21NO6 — CID 67212181

IUPAC1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid
SMILESCOc1ccc(CN2CC(C)C(=O)C(C)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H21NO6/c1-10-8-18(9-12-4-6-13(24-3)7-5-12)17(15(20)21,16(22)23)11(2)14(10)19/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyWIKSZTQHEYAYFM-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.26
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid

1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid (PubChem CID 67212181) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid
PubChem CID67212181
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid
SMILESCOc1ccc(CN2CC(C)C(=O)C(C)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H21NO6/c1-10-8-18(9-12-4-6-13(24-3)7-5-12)17(15(20)21,16(22)23)11(2)14(10)19/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyWIKSZTQHEYAYFM-UHFFFAOYSA-N
XLogP1.26
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
1-[(4-methoxyphenyl)methyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]urea
CID 170288394
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate
CID 164871257
1-[(4-methoxyphenyl)methyl]-3-methyl-6-oxopiperidine-3-carboxylic acid
CID 129101345
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
1-[(4-methoxyphenyl)methyl]-2,6-dimethylpiperidin-4-one
CID 134307745
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110393885
(4R)-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440155
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid (CID 67212181) is 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid is COc1ccc(CN2CC(C)C(=O)C(C)C2(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid?
The InChIKey is WIKSZTQHEYAYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-10-8-18(9-12-4-6-13(24-3)7-5-12)17(15(20)21,16(22)23)11(2)14(10)19/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid?
1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid is sourced from PubChem (CID 67212181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).