1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid

C14H17NO3 — CID 55049168

IUPAC1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid
SMILESCc1ccc(CN2CC(C(=O)O)CCC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)8-15-9-12(14(17)18)6-7-13(15)16/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyZTZVGRMLAPIUGW-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.82
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid

1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid (PubChem CID 55049168) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid
PubChem CID55049168
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid
SMILESCc1ccc(CN2CC(C(=O)O)CCC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)8-15-9-12(14(17)18)6-7-13(15)16/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyZTZVGRMLAPIUGW-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 103038424
1-[(4-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 45234331
1-[2-(4-methylanilino)-2-oxoethyl]-6-oxopiperidine-3-carboxylic acid
CID 62230640
(3S)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697232
(3R)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697224
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62303043
(3R)-1-[(2R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124697321
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[(4-chlorophenyl)methyl]-5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 24819382
1-[2-(4-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 62302897

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid (CID 55049168) is 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid is Cc1ccc(CN2CC(C(=O)O)CCC2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
The InChIKey is ZTZVGRMLAPIUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)8-15-9-12(14(17)18)6-7-13(15)16/h2-5,12H,6-9H2,1H3,(H,17,18).
What are the key properties of 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid?
1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 55049168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).