4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid

C14H15F2NO4 — CID 120552158

IUPAC4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCOC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO4/c15-9-2-1-8(7-10(9)16)14-11(5-6-21-14)17-12(18)3-4-13(19)20/h1-2,7,11,14H,3-6H2,(H,17,18)(H,19,20)
InChIKeySUYIZCLCWLJNRK-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.78
Rot. Bonds5

About 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid

4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 120552158) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid
PubChem CID120552158
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC1CCOC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO4/c15-9-2-1-8(7-10(9)16)14-11(5-6-21-14)17-12(18)3-4-13(19)20/h1-2,7,11,14H,3-6H2,(H,17,18)(H,19,20)
InChIKeySUYIZCLCWLJNRK-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid (CID 120552158) is 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC1CCOC1c1ccc(F)c(F)c1.
What is the InChIKey of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is SUYIZCLCWLJNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c15-9-2-1-8(7-10(9)16)14-11(5-6-21-14)17-12(18)3-4-13(19)20/h1-2,7,11,14H,3-6H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid?
4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 299.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 120552158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).