ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate

C12H17NO4 — CID 71976282

IUPACethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)C(C)C)o1
InChIInChI=1S/C12H17NO4/c1-4-16-12(15)10-6-5-9(17-10)7-13-11(14)8(2)3/h5-6,8H,4,7H2,1-3H3,(H,13,14)
InChIKeyGLHYRKBNICBDLE-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.73
Rot. Bonds5

About ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate

ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate (PubChem CID 71976282) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
PubChem CID71976282
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)C(C)C)o1
InChIInChI=1S/C12H17NO4/c1-4-16-12(15)10-6-5-9(17-10)7-13-11(14)8(2)3/h5-6,8H,4,7H2,1-3H3,(H,13,14)
InChIKeyGLHYRKBNICBDLE-UHFFFAOYSA-N
XLogP1.73
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[[(5-bromofuran-2-carbonyl)amino]methyl]furan-2-carboxylate
CID 71976281
ethyl 5-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate
CID 71923929
ethyl 5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]furan-2-carboxylate
CID 71860945
ethyl 5-[(2-methoxyethylamino)methyl]furan-2-carboxylate
CID 115904417
ethyl 5-[[(3-fluoropyridine-4-carbonyl)amino]methyl]furan-2-carboxylate
CID 71976284
ethyl 5-[[(1-phenylcyclopropanecarbonyl)amino]methyl]furan-2-carboxylate
CID 71976289
ethyl 5-[[(5-chloropyridine-2-carbonyl)amino]methyl]furan-2-carboxylate
CID 84586320
ethyl 5-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]furan-2-carboxylate
CID 31106251
ethyl 5-[(1H-indazole-3-carbonylamino)methyl]furan-2-carboxylate
CID 71976298
ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate
CID 111859603
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
ethyl 5-[[(3-benzyl-1,2-oxazole-5-carbonyl)amino]methyl]furan-2-carboxylate
CID 42169756

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate (CID 71976282) is ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CNC(=O)C(C)C)o1.
What is the InChIKey of ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate?
The InChIKey is GLHYRKBNICBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-16-12(15)10-6-5-9(17-10)7-13-11(14)8(2)3/h5-6,8H,4,7H2,1-3H3,(H,13,14).
What are the key properties of ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate?
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 71976282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).