ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid

C15H21N3O6 — CID 653130

IUPACethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(Cc2ccccn2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O2.C2H2O4/c1-2-18-13(17)16-9-7-15(8-10-16)11-12-5-3-4-6-14-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyHDPHOYFWRQZBHH-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.51
Rot. Bonds3

About ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid

ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid (PubChem CID 653130) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid
PubChem CID653130
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Nameethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(Cc2ccccn2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O2.C2H2O4/c1-2-18-13(17)16-9-7-15(8-10-16)11-12-5-3-4-6-14-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyHDPHOYFWRQZBHH-UHFFFAOYSA-N
XLogP0.51
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
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 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid (CID 653130) is ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid is CCOC(=O)N1CCN(Cc2ccccn2)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid?
The InChIKey is HDPHOYFWRQZBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.C2H2O4/c1-2-18-13(17)16-9-7-15(8-10-16)11-12-5-3-4-6-14-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid?
ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid has a molecular weight of 339.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 653130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).