1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid

C17H21NO4 — CID 100959474

IUPAC1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid
SMILESCC(=O)CCC1(C(=O)O)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C17H21NO4/c1-13(19)7-9-17(16(21)22)12-18(10-8-15(17)20)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,21,22)
InChIKeyKYYINRCREMFVKN-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.90
Rot. Bonds6

About 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid

1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid (PubChem CID 100959474) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid
PubChem CID100959474
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid
SMILESCC(=O)CCC1(C(=O)O)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C17H21NO4/c1-13(19)7-9-17(16(21)22)12-18(10-8-15(17)20)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,21,22)
InChIKeyKYYINRCREMFVKN-UHFFFAOYSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-methyl-3-(3-oxobutyl)piperidin-4-one
CID 67096752
1-benzyl-3,3-dimethoxypiperidin-4-one
CID 66780961
1-benzyl-3,3-difluoropiperidin-4-one;hydrate
CID 138393770
1-benzyl-3,3-dimethylpiperidin-4-one;1-benzylpiperidin-4-one
CID 159724836
3-acetyl-3-benzyl-1-methylpiperidin-4-one
CID 21364075
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
1-benzyl-3,3-bis(prop-2-enyl)piperidin-4-one
CID 69094065
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
3-[2-(2-bromo-3-methylphenyl)ethyl]-1-ethyl-4-oxopiperidine-3-carboxylic acid
CID 90766739
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768
1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid (CID 100959474) is 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid is CC(=O)CCC1(C(=O)O)CN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid?
The InChIKey is KYYINRCREMFVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-13(19)7-9-17(16(21)22)12-18(10-8-15(17)20)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,21,22).
What are the key properties of 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid?
1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-oxo-3-(3-oxobutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 100959474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).