4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid

C15H17FN2O3 — CID 65302758

IUPAC4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(Cc1cc(C#N)ccc1F)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C15H17FN2O3/c1-15(2,14(20)21)7-13(19)18(3)9-11-6-10(8-17)4-5-12(11)16/h4-6H,7,9H2,1-3H3,(H,20,21)
InChIKeyFDVVVPBRZXQLBM-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.16
Rot. Bonds5

About 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302758) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302758
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(Cc1cc(C#N)ccc1F)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C15H17FN2O3/c1-15(2,14(20)21)7-13(19)18(3)9-11-6-10(8-17)4-5-12(11)16/h4-6H,7,9H2,1-3H3,(H,20,21)
InChIKeyFDVVVPBRZXQLBM-UHFFFAOYSA-N
XLogP2.16
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60945397
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N,2-dimethylpentanamide
CID 60945520
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbut-2-enamide
CID 112727359
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102655891
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 61365245
(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide
CID 93371369
2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylbenzamide
CID 60959792
3-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 61107144
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 167972381
3-[(5-cyano-2-fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60951292

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65302758) is 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid is CN(Cc1cc(C#N)ccc1F)C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is FDVVVPBRZXQLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-15(2,14(20)21)7-13(19)18(3)9-11-6-10(8-17)4-5-12(11)16/h4-6H,7,9H2,1-3H3,(H,20,21).
What are the key properties of 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 292.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).