3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid

C13H16FNO4 — CID 117426162

IUPAC3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(F)cc(C(CN)C(=O)O)c1OC1CC1
InChIInChI=1S/C13H16FNO4/c1-18-11-5-7(14)4-9(10(6-15)13(16)17)12(11)19-8-2-3-8/h4-5,8,10H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyWFMPCQBFOLTHPI-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.50
Rot. Bonds6

About 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid

3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid (PubChem CID 117426162) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid
PubChem CID117426162
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(F)cc(C(CN)C(=O)O)c1OC1CC1
InChIInChI=1S/C13H16FNO4/c1-18-11-5-7(14)4-9(10(6-15)13(16)17)12(11)19-8-2-3-8/h4-5,8,10H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyWFMPCQBFOLTHPI-UHFFFAOYSA-N
XLogP1.50
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)acetic acid
CID 117390658
2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propan-1-amine
CID 117350804
2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propan-1-ol
CID 117353314
3-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)-2-methylpropanoic acid
CID 117424223
3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid
CID 117385574
2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)-2-oxoacetic acid
CID 117388271
3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117381015
2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propan-2-ol
CID 84701938
4-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)butan-1-amine
CID 117386233
3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid
CID 117470596
3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493379
[1-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)cyclopentyl]methanamine
CID 117448113

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid (CID 117426162) is 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid is COc1cc(F)cc(C(CN)C(=O)O)c1OC1CC1.
What is the InChIKey of 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid?
The InChIKey is WFMPCQBFOLTHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-18-11-5-7(14)4-9(10(6-15)13(16)17)12(11)19-8-2-3-8/h4-5,8,10H,2-3,6,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid?
3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117426162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).