3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid

C11H13ClFNO3 — CID 117408979

IUPAC3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1c(F)cc(C(N)CC(=O)O)cc1Cl
InChIInChI=1S/C11H13ClFNO3/c1-17-5-7-8(12)2-6(3-9(7)13)10(14)4-11(15)16/h2-3,10H,4-5,14H2,1H3,(H,15,16)
InChIKeyVDVXWQUETWGJJY-UHFFFAOYSA-N
MW261.68 g/mol
LogP2.10
Rot. Bonds5

About 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid

3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid (PubChem CID 117408979) has the molecular formula C11H13ClFNO3 and a molecular weight of 261.68 g/mol. Its IUPAC name is 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid
PubChem CID117408979
Molecular FormulaC11H13ClFNO3
Molecular Weight261.68 g/mol
Exact Mass261.06
IUPAC Name3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1c(F)cc(C(N)CC(=O)O)cc1Cl
InChIInChI=1S/C11H13ClFNO3/c1-17-5-7-8(12)2-6(3-9(7)13)10(14)4-11(15)16/h2-3,10H,4-5,14H2,1H3,(H,15,16)
InChIKeyVDVXWQUETWGJJY-UHFFFAOYSA-N
XLogP2.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]-2-hydroxyacetic acid
CID 117374799
2-amino-1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]ethanol
CID 117339623
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
(3S)-3-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid
CID 90880382
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390637
3-amino-3-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 117395773
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
(3S)-3-amino-3-[3-chloro-5-(2-methoxyethyl)phenyl]propanoic acid
CID 144557150
2-[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117434415

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid (CID 117408979) is 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid is COCc1c(F)cc(C(N)CC(=O)O)cc1Cl.
What is the InChIKey of 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is VDVXWQUETWGJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO3/c1-17-5-7-8(12)2-6(3-9(7)13)10(14)4-11(15)16/h2-3,10H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid?
3-amino-3-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 261.68 g/mol, XLogP of 2.10, 5 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-5-fluoro-4-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 117408979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).