1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid

C18H25NO3 — CID 102561296

IUPAC1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCC(=O)c1c(C)cc(C)c(CN2CCCCC2C(=O)O)c1C
InChIInChI=1S/C18H25NO3/c1-11-9-12(2)17(14(4)20)13(3)15(11)10-19-8-6-5-7-16(19)18(21)22/h9,16H,5-8,10H2,1-4H3,(H,21,22)
InChIKeyXZVDRHUMCNIKTL-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.25
Rot. Bonds4

About 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid

1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 102561296) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID102561296
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCC(=O)c1c(C)cc(C)c(CN2CCCCC2C(=O)O)c1C
InChIInChI=1S/C18H25NO3/c1-11-9-12(2)17(14(4)20)13(3)15(11)10-19-8-6-5-7-16(19)18(21)22/h9,16H,5-8,10H2,1-4H3,(H,21,22)
InChIKeyXZVDRHUMCNIKTL-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[2,4,6-trimethyl-3-[[3-(methylamino)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119920332
1-[(2,6-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 65054001
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580
1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119
1-(3-methylbut-2-enyl)piperidine-2-carboxylic acid
CID 43441382
1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid
CID 65054375
1-[(2-fluoro-5-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114055337
1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3265139
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone
CID 75436645

Frequently Asked Questions

What is the IUPAC name of 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid (CID 102561296) is 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid is CC(=O)c1c(C)cc(C)c(CN2CCCCC2C(=O)O)c1C.
What is the InChIKey of 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is XZVDRHUMCNIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-9-12(2)17(14(4)20)13(3)15(11)10-19-8-6-5-7-16(19)18(21)22/h9,16H,5-8,10H2,1-4H3,(H,21,22).
What are the key properties of 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 102561296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).