methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate

C11H16N2O4 — CID 43234446

IUPACmethyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCNC(C)=O
InChIInChI=1S/C11H16N2O4/c1-8(14)13-5-4-12-7-9-3-6-17-10(9)11(15)16-2/h3,6,12H,4-5,7H2,1-2H3,(H,13,14)
InChIKeyAAZUCUCBQMZOTE-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.29
Rot. Bonds6

About methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate

methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate (PubChem CID 43234446) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate
PubChem CID43234446
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namemethyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCNC(C)=O
InChIInChI=1S/C11H16N2O4/c1-8(14)13-5-4-12-7-9-3-6-17-10(9)11(15)16-2/h3,6,12H,4-5,7H2,1-2H3,(H,13,14)
InChIKeyAAZUCUCBQMZOTE-UHFFFAOYSA-N
XLogP0.29
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.29
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-acetamidoethylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate (CID 43234446) is methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNCCNC(C)=O.
What is the InChIKey of methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate?
The InChIKey is AAZUCUCBQMZOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8(14)13-5-4-12-7-9-3-6-17-10(9)11(15)16-2/h3,6,12H,4-5,7H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate?
methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-acetamidoethylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43234446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).