2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid

C15H20FNO3 — CID 43397365

IUPAC2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-3-15(4-2,14(19)20)9-13(18)17-10-11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYNCFVYGMIBOOGN-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.72
Rot. Bonds7

About 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid

2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid (PubChem CID 43397365) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
PubChem CID43397365
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-3-15(4-2,14(19)20)9-13(18)17-10-11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYNCFVYGMIBOOGN-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-diethyl-4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 43397364
2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81222834
N'-[(4-fluorophenyl)methyl]-2,2-dimethylbutanediamide
CID 21268066
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid
CID 61285483
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191
N-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997698
3-bromo-N-[(4-fluorophenyl)methyl]propanamide
CID 82109688

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid (CID 43397365) is 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is YNCFVYGMIBOOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-3-15(4-2,14(19)20)9-13(18)17-10-11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43397365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).