4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid

C12H14FNO3 — CID 28801993

IUPAC4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(F)c1)C(=O)CCC(=O)O
InChIInChI=1S/C12H14FNO3/c1-14(11(15)5-6-12(16)17)8-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8H2,1H3,(H,16,17)
InChIKeyOVTHDLXXHGTFLW-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.65
Rot. Bonds5

About 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid

4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid (PubChem CID 28801993) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
PubChem CID28801993
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(F)c1)C(=O)CCC(=O)O
InChIInChI=1S/C12H14FNO3/c1-14(11(15)5-6-12(16)17)8-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8H2,1H3,(H,16,17)
InChIKeyOVTHDLXXHGTFLW-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid (CID 28801993) is 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid is CN(Cc1cccc(F)c1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is OVTHDLXXHGTFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-14(11(15)5-6-12(16)17)8-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid?
4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28801993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).