1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid

C13H15NO3 — CID 62303043

IUPAC1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)CCC2=O)cc1
InChIInChI=1S/C13H15NO3/c1-9-2-5-11(6-3-9)14-8-10(13(16)17)4-7-12(14)15/h2-3,5-6,10H,4,7-8H2,1H3,(H,16,17)
InChIKeyITBJSIHEKRWNEL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.82
Rot. Bonds2

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

1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 62303043) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
PubChem CID62303043
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)O)CCC2=O)cc1
InChIInChI=1S/C13H15NO3/c1-9-2-5-11(6-3-9)14-8-10(13(16)17)4-7-12(14)15/h2-3,5-6,10H,4,7-8H2,1H3,(H,16,17)
InChIKeyITBJSIHEKRWNEL-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-(4-chlorophenyl)-6-oxopiperidine-3-carboxylic acid
CID 10422408
1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62302561
(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136562
1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 55049168
3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83850738
1-[3-(dimethylamino)phenyl]-6-oxopiperidine-3-carboxylic acid
CID 115379106
1-[2-(4-methylanilino)-2-oxoethyl]-6-oxopiperidine-3-carboxylic acid
CID 62230640
6-amino-1-(4-methylphenyl)azepan-2-one
CID 84683957
1-(2,5-difluoro-4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 103587426
1-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62301551
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid (CID 62303043) is 1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid is Cc1ccc(N2CC(C(=O)O)CCC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is ITBJSIHEKRWNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-2-5-11(6-3-9)14-8-10(13(16)17)4-7-12(14)15/h2-3,5-6,10H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid?
1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 62303043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).