[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate

C17H19NO4 — CID 647241

IUPAC[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-12(2)15(22-17(20)14-9-6-10-21-14)16(19)18-11-13-7-4-3-5-8-13/h3-10,12,15H,11H2,1-2H3,(H,18,19)
InChIKeyWPBDQYROWADUNT-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.78
Rot. Bonds6

About [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate

[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate (PubChem CID 647241) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
PubChem CID647241
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H19NO4/c1-12(2)15(22-17(20)14-9-6-10-21-14)16(19)18-11-13-7-4-3-5-8-13/h3-10,12,15H,11H2,1-2H3,(H,18,19)
InChIKeyWPBDQYROWADUNT-UHFFFAOYSA-N
XLogP2.78
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate
CID 1431782
[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470003
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470008
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 18080365
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
CID 134865805
[(1R)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 1431793
[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl] furan-2-carboxylate
CID 24792279
[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 51508279
[(1R)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl] furan-2-carboxylate
CID 51687864
[(1S)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl] furan-2-carboxylate
CID 51687865
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2459579
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
The IUPAC name of [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate (CID 647241) is [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
The canonical SMILES for [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate is CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
The InChIKey is WPBDQYROWADUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12(2)15(22-17(20)14-9-6-10-21-14)16(19)18-11-13-7-4-3-5-8-13/h3-10,12,15H,11H2,1-2H3,(H,18,19).
What are the key properties of [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 647241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).