2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C19H18FNO7 — CID 3653015

IUPAC2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(F)c1
InChIInChI=1S/C19H18FNO7/c1-25-5-6-26-19(24)15-14(10-3-2-4-11(20)7-10)17-16(28-18(15)21)13(23)8-12(9-22)27-17/h2-4,7-8,14,22H,5-6,9,21H2,1H3
InChIKeyKIGLSVVXIAIYFR-UHFFFAOYSA-N
MW391.35 g/mol
LogP1.16
Rot. Bonds6

About 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 3653015) has the molecular formula C19H18FNO7 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
PubChem CID3653015
Molecular FormulaC19H18FNO7
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(F)c1
InChIInChI=1S/C19H18FNO7/c1-25-5-6-26-19(24)15-14(10-3-2-4-11(20)7-10)17-16(28-18(15)21)13(23)8-12(9-22)27-17/h2-4,7-8,14,22H,5-6,9,21H2,1H3
InChIKeyKIGLSVVXIAIYFR-UHFFFAOYSA-N
XLogP1.16
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 3653015) is 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(F)c1.
What is the InChIKey of 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is KIGLSVVXIAIYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO7/c1-25-5-6-26-19(24)15-14(10-3-2-4-11(20)7-10)17-16(28-18(15)21)13(23)8-12(9-22)27-17/h2-4,7-8,14,22H,5-6,9,21H2,1H3.
What are the key properties of 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 3653015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).