ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate

C13H19N3O3 — CID 52992543

IUPACethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C13H19N3O3/c1-2-19-13(18)12(17)16-6-3-11(4-7-16)9-15-8-5-14-10-15/h5,8,10-11H,2-4,6-7,9H2,1H3
InChIKeyPLVFHMDFCAGMKR-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.68
Rot. Bonds3

About ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate (PubChem CID 52992543) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate
PubChem CID52992543
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C13H19N3O3/c1-2-19-13(18)12(17)16-6-3-11(4-7-16)9-15-8-5-14-10-15/h5,8,10-11H,2-4,6-7,9H2,1H3
InChIKeyPLVFHMDFCAGMKR-UHFFFAOYSA-N
XLogP0.68
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate (CID 52992543) is ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is PLVFHMDFCAGMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-19-13(18)12(17)16-6-3-11(4-7-16)9-15-8-5-14-10-15/h5,8,10-11H,2-4,6-7,9H2,1H3.
What are the key properties of ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate?
ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 265.31 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 52992543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).