4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid

C14H17F2NO4 — CID 82322860

IUPAC4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO4/c1-21-6-2-5-17-12(8-13(18)19)14(20)9-3-4-10(15)11(16)7-9/h3-4,7,12,17H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyRKXCEXLWTMLTRP-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.62
Rot. Bonds9

About 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid

4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid (PubChem CID 82322860) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
PubChem CID82322860
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCOCCCNC(CC(=O)O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO4/c1-21-6-2-5-17-12(8-13(18)19)14(20)9-3-4-10(15)11(16)7-9/h3-4,7,12,17H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyRKXCEXLWTMLTRP-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322430
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82322868
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275
4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322357
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
CID 82322006
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
3,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzamide
CID 114078926
4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid
CID 82349409

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid (CID 82322860) is 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid is COCCCNC(CC(=O)O)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid?
The InChIKey is RKXCEXLWTMLTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-21-6-2-5-17-12(8-13(18)19)14(20)9-3-4-10(15)11(16)7-9/h3-4,7,12,17H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid?
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid has a molecular weight of 301.29 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).