methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate

C13H20N2O4 — CID 43425063

IUPACmethyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCNC(=O)C(C)C
InChIInChI=1S/C13H20N2O4/c1-9(2)12(16)15-6-5-14-8-10-4-7-19-11(10)13(17)18-3/h4,7,9,14H,5-6,8H2,1-3H3,(H,15,16)
InChIKeyXKNVDMVMVSOBJJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.93
Rot. Bonds7

About methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate

methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate (PubChem CID 43425063) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate
PubChem CID43425063
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCNC(=O)C(C)C
InChIInChI=1S/C13H20N2O4/c1-9(2)12(16)15-6-5-14-8-10-4-7-19-11(10)13(17)18-3/h4,7,9,14H,5-6,8H2,1-3H3,(H,15,16)
InChIKeyXKNVDMVMVSOBJJ-UHFFFAOYSA-N
XLogP0.93
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate (CID 43425063) is methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate is COC(=O)c1occc1CNCCNC(=O)C(C)C.
What is the InChIKey of methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate?
The InChIKey is XKNVDMVMVSOBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9(2)12(16)15-6-5-14-8-10-4-7-19-11(10)13(17)18-3/h4,7,9,14H,5-6,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate?
methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-methylpropanoylamino)ethylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 43425063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).