ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate

C12H19N3O4 — CID 86708397

IUPACethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(NN2CCN(C)CC2)OCC1=O
InChIInChI=1S/C12H19N3O4/c1-3-18-12(17)10-9(16)8-19-11(10)13-15-6-4-14(2)5-7-15/h13H,3-8H2,1-2H3
InChIKeyUZXPXIWNBUOWBK-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.89
Rot. Bonds4

About ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate

ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate (PubChem CID 86708397) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate
PubChem CID86708397
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(NN2CCN(C)CC2)OCC1=O
InChIInChI=1S/C12H19N3O4/c1-3-18-12(17)10-9(16)8-19-11(10)13-15-6-4-14(2)5-7-15/h13H,3-8H2,1-2H3
InChIKeyUZXPXIWNBUOWBK-UHFFFAOYSA-N
XLogP-0.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate (CID 86708397) is ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(NN2CCN(C)CC2)OCC1=O.
What is the InChIKey of ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate?
The InChIKey is UZXPXIWNBUOWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-18-12(17)10-9(16)8-19-11(10)13-15-6-4-14(2)5-7-15/h13H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate?
ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate has a molecular weight of 269.30 g/mol, XLogP of -0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylpiperazin-1-yl)amino]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 86708397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).