4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid

C12H16FNO3 — CID 84800902

IUPAC4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1cc(C)c(F)c(C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16FNO3/c1-7-5-8(17-2)6-9(12(7)13)10(14)3-4-11(15)16/h5-6,10H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyUMEDWPDFDLKAOS-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.01
Rot. Bonds5

About 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid

4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid (PubChem CID 84800902) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
PubChem CID84800902
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1cc(C)c(F)c(C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16FNO3/c1-7-5-8(17-2)6-9(12(7)13)10(14)3-4-11(15)16/h5-6,10H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyUMEDWPDFDLKAOS-UHFFFAOYSA-N
XLogP2.01
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117451567
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
CID 117385792
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117494611

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid (CID 84800902) is 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid is COc1cc(C)c(F)c(C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid?
The InChIKey is UMEDWPDFDLKAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-7-5-8(17-2)6-9(12(7)13)10(14)3-4-11(15)16/h5-6,10H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid?
4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid has a molecular weight of 241.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 84800902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).