3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid

C10H11ClFNO3 — CID 84706227

IUPAC3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
SMILESCOc1c(Cl)ccc(F)c1C(N)CC(=O)O
InChIInChI=1S/C10H11ClFNO3/c1-16-10-5(11)2-3-6(12)9(10)7(13)4-8(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyCUIVAVLLWDIDBE-UHFFFAOYSA-N
MW247.65 g/mol
LogP1.96
Rot. Bonds4

About 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid

3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid (PubChem CID 84706227) has the molecular formula C10H11ClFNO3 and a molecular weight of 247.65 g/mol. Its IUPAC name is 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
PubChem CID84706227
Molecular FormulaC10H11ClFNO3
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
SMILESCOc1c(Cl)ccc(F)c1C(N)CC(=O)O
InChIInChI=1S/C10H11ClFNO3/c1-16-10-5(11)2-3-6(12)9(10)7(13)4-8(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)
InChIKeyCUIVAVLLWDIDBE-UHFFFAOYSA-N
XLogP1.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
CID 117418255
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117464346
3-amino-3-(2-chloro-6-fluoro-3-hydroxyphenyl)propanoic acid
CID 84796514
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-(3-chloro-6-hydroxy-2-methoxyphenyl)butanoic acid
CID 83899880
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)propanoate;hydrochloride
CID 171228607

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid (CID 84706227) is 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid is COc1c(Cl)ccc(F)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid?
The InChIKey is CUIVAVLLWDIDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO3/c1-16-10-5(11)2-3-6(12)9(10)7(13)4-8(14)15/h2-3,7H,4,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid?
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid has a molecular weight of 247.65 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 84706227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).