[2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate

C12H17NO4 — CID 2427689

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC(C)C)c(C)o1
InChIInChI=1S/C12H17NO4/c1-7(2)13-11(14)6-16-12(15)10-5-8(3)17-9(10)4/h5,7H,6H2,1-4H3,(H,13,14)
InChIKeyJVJUUBFILFQNME-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.58
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2427689) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2427689
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC(C)C)c(C)o1
InChIInChI=1S/C12H17NO4/c1-7(2)13-11(14)6-16-12(15)10-5-8(3)17-9(10)4/h5,7H,6H2,1-4H3,(H,13,14)
InChIKeyJVJUUBFILFQNME-UHFFFAOYSA-N
XLogP1.58
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate (CID 2427689) is [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)NC(C)C)c(C)o1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is JVJUUBFILFQNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7(2)13-11(14)6-16-12(15)10-5-8(3)17-9(10)4/h5,7H,6H2,1-4H3,(H,13,14).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2427689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).