[2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C13H19NO4 — CID 2435792

IUPAC[2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(C)oc1C
InChIInChI=1S/C13H19NO4/c1-4-5-6-14-12(15)8-17-13(16)11-7-9(2)18-10(11)3/h7H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyPOPXMCNSAHQYLU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.97
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2435792) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2435792
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(C)oc1C
InChIInChI=1S/C13H19NO4/c1-4-5-6-14-12(15)8-17-13(16)11-7-9(2)18-10(11)3/h7H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyPOPXMCNSAHQYLU-UHFFFAOYSA-N
XLogP1.97
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2435792) is [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is CCCCNC(=O)COC(=O)c1cc(C)oc1C.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is POPXMCNSAHQYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-5-6-14-12(15)8-17-13(16)11-7-9(2)18-10(11)3/h7H,4-6,8H2,1-3H3,(H,14,15).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2435792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).