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

C16H17NO4 — CID 2645865

IUPAC[2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccccc2)c(C)o1
InChIInChI=1S/C16H17NO4/c1-11-8-14(12(2)21-11)16(19)20-10-15(18)17-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyDIFGBKVRECTIAM-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.37
Rot. Bonds5

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

[2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2645865) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2645865
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCc2ccccc2)c(C)o1
InChIInChI=1S/C16H17NO4/c1-11-8-14(12(2)21-11)16(19)20-10-15(18)17-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyDIFGBKVRECTIAM-UHFFFAOYSA-N
XLogP2.37
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2645865) is [2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)NCc2ccccc2)c(C)o1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is DIFGBKVRECTIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-8-14(12(2)21-11)16(19)20-10-15(18)17-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2645865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).