1-benzyl-4-oxopiperidine-3-carbaldehyde

C13H15NO2 — CID 88586790

IUPAC1-benzyl-4-oxopiperidine-3-carbaldehyde
SMILESO=CC1CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C13H15NO2/c15-10-12-9-14(7-6-13(12)16)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyXQYVLBJXKSHMSW-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.28
Rot. Bonds3

About 1-benzyl-4-oxopiperidine-3-carbaldehyde

1-benzyl-4-oxopiperidine-3-carbaldehyde (PubChem CID 88586790) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-benzyl-4-oxopiperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-4-oxopiperidine-3-carbaldehyde
PubChem CID88586790
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-benzyl-4-oxopiperidine-3-carbaldehyde
SMILESO=CC1CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C13H15NO2/c15-10-12-9-14(7-6-13(12)16)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2
InChIKeyXQYVLBJXKSHMSW-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-benzyl-3-bromopiperidin-4-one
CID 92975934
1-benzyl-3-methylpiperidin-4-one
CID 560965
(3R)-3-benzhydryl-1-benzylpiperidin-4-one
CID 86328824
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
1-benzyl-3-phenylmethoxypiperidin-4-one
CID 15096753
3-benzhydryl-1-benzylpiperidin-4-one;hydrochloride
CID 56668292
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
1-benzylazepane-3-carbaldehyde
CID 83910081
1-benzyl-3-(4-chlorophenyl)piperidin-4-one
CID 18001162
(2R)-1,4-dibenzylpiperazine-2-carbaldehyde
CID 124566770
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
1-benzyl-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-one
CID 164553345

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-oxopiperidine-3-carbaldehyde?
The IUPAC name of 1-benzyl-4-oxopiperidine-3-carbaldehyde (CID 88586790) is 1-benzyl-4-oxopiperidine-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-4-oxopiperidine-3-carbaldehyde?
The canonical SMILES for 1-benzyl-4-oxopiperidine-3-carbaldehyde is O=CC1CN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 1-benzyl-4-oxopiperidine-3-carbaldehyde?
The InChIKey is XQYVLBJXKSHMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-10-12-9-14(7-6-13(12)16)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2.
What are the key properties of 1-benzyl-4-oxopiperidine-3-carbaldehyde?
1-benzyl-4-oxopiperidine-3-carbaldehyde has a molecular weight of 217.27 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-oxopiperidine-3-carbaldehyde is sourced from PubChem (CID 88586790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).