ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C16H17NO5 — CID 657425

IUPACethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccco1
InChIInChI=1S/C16H17NO5/c1-2-20-16(19)14-13(10-7-4-8-21-10)12-9(18)5-3-6-11(12)22-15(14)17/h4,7-8,13H,2-3,5-6,17H2,1H3
InChIKeyJKRZKHCIMKZLTP-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.13
Rot. Bonds3

About ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 657425) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID657425
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccco1
InChIInChI=1S/C16H17NO5/c1-2-20-16(19)14-13(10-7-4-8-21-10)12-9(18)5-3-6-11(12)22-15(14)17/h4,7-8,13H,2-3,5-6,17H2,1H3
InChIKeyJKRZKHCIMKZLTP-UHFFFAOYSA-N
XLogP2.13
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 657425) is ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccco1.
What is the InChIKey of ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is JKRZKHCIMKZLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-2-20-16(19)14-13(10-7-4-8-21-10)12-9(18)5-3-6-11(12)22-15(14)17/h4,7-8,13H,2-3,5-6,17H2,1H3.
What are the key properties of ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 657425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).