[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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Related Compounds

[2-(Furan-2-ylmethylamino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2344971
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2362895
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(2-ethoxybenzoyl)amino]acetate
CID 2363865
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2433535
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2434453
[2-(3,5-Dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2434456
[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl] 2H-chromene-3-carboxylate
CID 3230502
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6007731
[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419328
[2-[(2-Methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7560571
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690201
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767823

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).