methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate

C13H15ClFNO3 — CID 69419081

IUPACmethyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(F)c(C)c1)NC(=O)CCl
InChIInChI=1S/C13H15ClFNO3/c1-8-5-9(3-4-10(8)15)6-11(13(18)19-2)16-12(17)7-14/h3-5,11H,6-7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyYEPSVXJVHFAZIU-LLVKDONJSA-N
MW287.72 g/mol
LogP1.57
Rot. Bonds5

About methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate

methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate (PubChem CID 69419081) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
PubChem CID69419081
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Namemethyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(F)c(C)c1)NC(=O)CCl
InChIInChI=1S/C13H15ClFNO3/c1-8-5-9(3-4-10(8)15)6-11(13(18)19-2)16-12(17)7-14/h3-5,11H,6-7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyYEPSVXJVHFAZIU-LLVKDONJSA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate 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

methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
CID 69417562
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
CID 69418402
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
3-chloro-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 82351990
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate
CID 3758164
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
CID 141024955

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate (CID 69419081) is methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(F)c(C)c1)NC(=O)CCl.
What is the InChIKey of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate?
The InChIKey is YEPSVXJVHFAZIU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-8-5-9(3-4-10(8)15)6-11(13(18)19-2)16-12(17)7-14/h3-5,11H,6-7H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate?
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate has a molecular weight of 287.72 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate is sourced from PubChem (CID 69419081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).