ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate

C16H21NO3 — CID 3912049

IUPACethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c1-2-20-16(19)15(18)17-10-8-14(9-11-17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyYPLGLUKDESZURO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.03
Rot. Bonds3

About ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate

ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate (PubChem CID 3912049) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate
PubChem CID3912049
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c1-2-20-16(19)15(18)17-10-8-14(9-11-17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyYPLGLUKDESZURO-UHFFFAOYSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate (CID 3912049) is ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is YPLGLUKDESZURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-16(19)15(18)17-10-8-14(9-11-17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3.
What are the key properties of ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate?
ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 275.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 3912049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).