3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid

C10H12FNO3 — CID 82394258

IUPAC3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CN)C(=O)O)cc1F
InChIInChI=1S/C10H12FNO3/c1-15-9-3-2-6(4-8(9)11)7(5-12)10(13)14/h2-4,7H,5,12H2,1H3,(H,13,14)
InChIKeyNXQSPYOPCKFRRS-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.96
Rot. Bonds4

About 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid

3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid (PubChem CID 82394258) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
PubChem CID82394258
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CN)C(=O)O)cc1F
InChIInChI=1S/C10H12FNO3/c1-15-9-3-2-6(4-8(9)11)7(5-12)10(13)14/h2-4,7H,5,12H2,1H3,(H,13,14)
InChIKeyNXQSPYOPCKFRRS-UHFFFAOYSA-N
XLogP0.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-amino-2-(3-fluoro-5-methoxy-4-methylphenyl)propanoic acid
CID 115005903
4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 112509040
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 82092193
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117381015
3-amino-2-(3-cyclopentyl-4-methoxyphenyl)propanoic acid
CID 117412953
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid (CID 82394258) is 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid is COc1ccc(C(CN)C(=O)O)cc1F.
What is the InChIKey of 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is NXQSPYOPCKFRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c1-15-9-3-2-6(4-8(9)11)7(5-12)10(13)14/h2-4,7H,5,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 213.21 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 82394258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).