diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate

C20H29NO4 — CID 18621453

IUPACdiethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1CC(Cc2ccccc2)CCN1)C(=O)OCC
InChIInChI=1S/C20H29NO4/c1-3-24-19(22)18(20(23)25-4-2)14-17-13-16(10-11-21-17)12-15-8-6-5-7-9-15/h5-9,16-18,21H,3-4,10-14H2,1-2H3
InChIKeyQHWHWBFYEWQMFG-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.73
Rot. Bonds8

About diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate

diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate (PubChem CID 18621453) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate
PubChem CID18621453
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namediethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1CC(Cc2ccccc2)CCN1)C(=O)OCC
InChIInChI=1S/C20H29NO4/c1-3-24-19(22)18(20(23)25-4-2)14-17-13-16(10-11-21-17)12-15-8-6-5-7-9-15/h5-9,16-18,21H,3-4,10-14H2,1-2H3
InChIKeyQHWHWBFYEWQMFG-UHFFFAOYSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate;hydrochloride
CID 18621452
(2R,4R)-2,4-dibenzylpiperidine
CID 101092769
(4-benzylpiperidin-2-yl)methanol
CID 91169099
ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
CID 154428702
1-[[(2S,4R)-4-benzylpiperidin-2-yl]methyl]-3-phenylurea
CID 22966123
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
CID 2780386
3-ethoxy-3-oxo-2-(pyrrolidin-3-ylmethyl)propanoic acid
CID 70398135
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085
diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate (CID 18621453) is diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate is CCOC(=O)C(CC1CC(Cc2ccccc2)CCN1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate?
The InChIKey is QHWHWBFYEWQMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-24-19(22)18(20(23)25-4-2)14-17-13-16(10-11-21-17)12-15-8-6-5-7-9-15/h5-9,16-18,21H,3-4,10-14H2,1-2H3.
What are the key properties of diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate?
diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate has a molecular weight of 347.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-benzylpiperidin-2-yl)methyl]propanedioate is sourced from PubChem (CID 18621453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).