(1-benzylpiperidin-4-yl) 3-oxobutanoate

C16H21NO3 — CID 13108113

IUPAC(1-benzylpiperidin-4-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c1-13(18)11-16(19)20-15-7-9-17(10-8-15)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3
InChIKeyLEJRNWDOWSOZSB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.17
Rot. Bonds5

About (1-benzylpiperidin-4-yl) 3-oxobutanoate

(1-benzylpiperidin-4-yl) 3-oxobutanoate (PubChem CID 13108113) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) 3-oxobutanoate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) 3-oxobutanoate
PubChem CID13108113
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1-benzylpiperidin-4-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c1-13(18)11-16(19)20-15-7-9-17(10-8-15)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3
InChIKeyLEJRNWDOWSOZSB-UHFFFAOYSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-benzylpiperidin-4-yl) 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
(1-benzylpiperidin-4-yl) N-(1,1-diphenylethyl)carbamate
CID 10693138
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
(1-benzylpiperidin-4-yl) prop-2-enyl carbonate
CID 11242829
methyl 2-(1-benzylpiperidin-4-yl)oxy-2-methylpropanoate
CID 155390510
acetyl 2-(1-benzylpiperidin-4-yl)acetate
CID 175102662
[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
methyl 4-[(1-benzylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 119138505
[(3R)-1-benzylpyrrolidin-3-yl] N-tert-butylcarbamate
CID 175027236
methyl 2-[[4-(1-benzylpiperidin-4-yl)oxypiperidine-1-carbonyl]amino]acetate
CID 91916458

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) 3-oxobutanoate?
The IUPAC name of (1-benzylpiperidin-4-yl) 3-oxobutanoate (CID 13108113) is (1-benzylpiperidin-4-yl) 3-oxobutanoate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) 3-oxobutanoate?
The canonical SMILES for (1-benzylpiperidin-4-yl) 3-oxobutanoate is CC(=O)CC(=O)OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl) 3-oxobutanoate?
The InChIKey is LEJRNWDOWSOZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13(18)11-16(19)20-15-7-9-17(10-8-15)12-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3.
What are the key properties of (1-benzylpiperidin-4-yl) 3-oxobutanoate?
(1-benzylpiperidin-4-yl) 3-oxobutanoate has a molecular weight of 275.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) 3-oxobutanoate is sourced from PubChem (CID 13108113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).