4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

C12H13FN2O4 — CID 28970949

IUPAC4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1cccc(F)c1
InChIInChI=1S/C12H13FN2O4/c13-9-3-1-2-8(6-9)7-14-12(19)15-10(16)4-5-11(17)18/h1-3,6H,4-5,7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyMEEYMXCUAOQDCE-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.02
Rot. Bonds5

About 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 28970949) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID28970949
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1cccc(F)c1
InChIInChI=1S/C12H13FN2O4/c13-9-3-1-2-8(6-9)7-14-12(19)15-10(16)4-5-11(17)18/h1-3,6H,4-5,7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyMEEYMXCUAOQDCE-UHFFFAOYSA-N
XLogP1.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 28970949) is 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)NCc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is MEEYMXCUAOQDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-9-3-1-2-8(6-9)7-14-12(19)15-10(16)4-5-11(17)18/h1-3,6H,4-5,7H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 268.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28970949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).