methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate

C10H11ClFNO2 — CID 54503916

IUPACmethyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate
SMILESCOC(=O)[C@H](C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H11ClFNO2/c1-6(10(14)15-2)13-7-3-4-9(12)8(11)5-7/h3-6,13H,1-2H3/t6-/m0/s1
InChIKeyYEJJIUODSYOJPL-LURJTMIESA-N
MW231.65 g/mol
LogP2.45
Rot. Bonds3

About methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate

methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate (PubChem CID 54503916) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate
PubChem CID54503916
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Namemethyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate
SMILESCOC(=O)[C@H](C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H11ClFNO2/c1-6(10(14)15-2)13-7-3-4-9(12)8(11)5-7/h3-6,13H,1-2H3/t6-/m0/s1
InChIKeyYEJJIUODSYOJPL-LURJTMIESA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate?
The IUPAC name of methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate (CID 54503916) is methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate is COC(=O)[C@H](C)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate?
The InChIKey is YEJJIUODSYOJPL-LURJTMIESA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-6(10(14)15-2)13-7-3-4-9(12)8(11)5-7/h3-6,13H,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate?
methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate has a molecular weight of 231.65 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-chloro-4-fluoroanilino)propanoate is sourced from PubChem (CID 54503916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).