4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid

C13H16FNO5 — CID 117459284

IUPAC4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1cc(C(N)CCC(=O)O)cc(F)c1OC
InChIInChI=1S/C13H16FNO5/c1-19-12-8(13(18)20-2)5-7(6-9(12)14)10(15)3-4-11(16)17/h5-6,10H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyDSXMUXDOCXTQEW-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.49
Rot. Bonds6

About 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid

4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid (PubChem CID 117459284) has the molecular formula C13H16FNO5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
PubChem CID117459284
Molecular FormulaC13H16FNO5
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1cc(C(N)CCC(=O)O)cc(F)c1OC
InChIInChI=1S/C13H16FNO5/c1-19-12-8(13(18)20-2)5-7(6-9(12)14)10(15)3-4-11(16)17/h5-6,10H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyDSXMUXDOCXTQEW-UHFFFAOYSA-N
XLogP1.49
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)butanoic acid
CID 117430629
methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate
CID 117391059
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390637
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 117395773
4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117407125
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117478821

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid (CID 117459284) is 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid is COC(=O)c1cc(C(N)CCC(=O)O)cc(F)c1OC.
What is the InChIKey of 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid?
The InChIKey is DSXMUXDOCXTQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5/c1-19-12-8(13(18)20-2)5-7(6-9(12)14)10(15)3-4-11(16)17/h5-6,10H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid?
4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid has a molecular weight of 285.27 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid is sourced from PubChem (CID 117459284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).