ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate

C16H16N2O5 — CID 86782844

IUPACethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNc2ccc3c(c2)oc(=O)n3C)o1
InChIInChI=1S/C16H16N2O5/c1-3-21-15(19)13-7-5-11(22-13)9-17-10-4-6-12-14(8-10)23-16(20)18(12)2/h4-8,17H,3,9H2,1-2H3
InChIKeyXJGQEMXPDXLESH-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.51
Rot. Bonds5

About ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate

ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate (PubChem CID 86782844) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate
PubChem CID86782844
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Nameethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNc2ccc3c(c2)oc(=O)n3C)o1
InChIInChI=1S/C16H16N2O5/c1-3-21-15(19)13-7-5-11(22-13)9-17-10-4-6-12-14(8-10)23-16(20)18(12)2/h4-8,17H,3,9H2,1-2H3
InChIKeyXJGQEMXPDXLESH-UHFFFAOYSA-N
XLogP2.51
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate (CID 86782844) is ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CNc2ccc3c(c2)oc(=O)n3C)o1.
What is the InChIKey of ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate?
The InChIKey is XJGQEMXPDXLESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-3-21-15(19)13-7-5-11(22-13)9-17-10-4-6-12-14(8-10)23-16(20)18(12)2/h4-8,17H,3,9H2,1-2H3.
What are the key properties of ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate?
ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 86782844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).