5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C18H20FNO4 — CID 119222564

IUPAC5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(C)(C)c2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C18H20FNO4/c1-11-15(16(21)22)9-14(24-11)10-20(4)17(23)18(2,3)12-6-5-7-13(19)8-12/h5-9H,10H2,1-4H3,(H,21,22)
InChIKeyDSBCAAOTODUEMK-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.36
Rot. Bonds5

About 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222564) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222564
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(C)(C)c2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C18H20FNO4/c1-11-15(16(21)22)9-14(24-11)10-20(4)17(23)18(2,3)12-6-5-7-13(19)8-12/h5-9H,10H2,1-4H3,(H,21,22)
InChIKeyDSBCAAOTODUEMK-UHFFFAOYSA-N
XLogP3.36
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222564) is 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)C(C)(C)c2cccc(F)c2)cc1C(=O)O.
What is the InChIKey of 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is DSBCAAOTODUEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-11-15(16(21)22)9-14(24-11)10-20(4)17(23)18(2,3)12-6-5-7-13(19)8-12/h5-9H,10H2,1-4H3,(H,21,22).
What are the key properties of 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 333.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).