ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate

C18H28N2O6 — CID 3620478

IUPACethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)N2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C18H28N2O6/c1-3-25-17(23)13-5-9-19(10-6-13)15(21)16(22)20-11-7-14(8-12-20)18(24)26-4-2/h13-14H,3-12H2,1-2H3
InChIKeyZVTINSWGLLUZPM-UHFFFAOYSA-N
MW368.43 g/mol
LogP0.59
Rot. Bonds4

About ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate (PubChem CID 3620478) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate
PubChem CID3620478
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Nameethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)N2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C18H28N2O6/c1-3-25-17(23)13-5-9-19(10-6-13)15(21)16(22)20-11-7-14(8-12-20)18(24)26-4-2/h13-14H,3-12H2,1-2H3
InChIKeyZVTINSWGLLUZPM-UHFFFAOYSA-N
XLogP0.59
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate (CID 3620478) is ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(=O)N2CCC(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate?
The InChIKey is ZVTINSWGLLUZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-3-25-17(23)13-5-9-19(10-6-13)15(21)16(22)20-11-7-14(8-12-20)18(24)26-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 3620478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).