diethyl 2-benzylpiperidine-3,3-dicarboxylate

C18H25NO4 — CID 21436196

IUPACdiethyl 2-benzylpiperidine-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCNC1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-3-22-16(20)18(17(21)23-4-2)11-8-12-19-15(18)13-14-9-6-5-7-10-14/h5-7,9-10,15,19H,3-4,8,11-13H2,1-2H3
InChIKeyLGGZZEVXWAWDPI-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.09
Rot. Bonds6

About diethyl 2-benzylpiperidine-3,3-dicarboxylate

diethyl 2-benzylpiperidine-3,3-dicarboxylate (PubChem CID 21436196) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is diethyl 2-benzylpiperidine-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-benzylpiperidine-3,3-dicarboxylate
PubChem CID21436196
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namediethyl 2-benzylpiperidine-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCNC1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-3-22-16(20)18(17(21)23-4-2)11-8-12-19-15(18)13-14-9-6-5-7-10-14/h5-7,9-10,15,19H,3-4,8,11-13H2,1-2H3
InChIKeyLGGZZEVXWAWDPI-UHFFFAOYSA-N
XLogP2.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-benzylpiperidine-3,3-dicarboxylate 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

diethyl 2-benzylpiperidine-3,3-dicarboxylate;hydrochloride
CID 21436195
diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride
CID 21436300
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
2-benzyl-3-phenylpiperidin-3-ol;hydrochloride
CID 117067643
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
ethyl (3R)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 95213169
ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate
CID 10755015
ethyl 3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 56753093
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzylpiperidine-3,3-dicarboxylate?
The IUPAC name of diethyl 2-benzylpiperidine-3,3-dicarboxylate (CID 21436196) is diethyl 2-benzylpiperidine-3,3-dicarboxylate.
What is the SMILES notation for diethyl 2-benzylpiperidine-3,3-dicarboxylate?
The canonical SMILES for diethyl 2-benzylpiperidine-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCNC1Cc1ccccc1.
What is the InChIKey of diethyl 2-benzylpiperidine-3,3-dicarboxylate?
The InChIKey is LGGZZEVXWAWDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-22-16(20)18(17(21)23-4-2)11-8-12-19-15(18)13-14-9-6-5-7-10-14/h5-7,9-10,15,19H,3-4,8,11-13H2,1-2H3.
What are the key properties of diethyl 2-benzylpiperidine-3,3-dicarboxylate?
diethyl 2-benzylpiperidine-3,3-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzylpiperidine-3,3-dicarboxylate is sourced from PubChem (CID 21436196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).