methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate

C12H13ClFNO3 — CID 166407659

IUPACmethyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CCl
InChIInChI=1S/C12H13ClFNO3/c1-18-12(17)10(15-11(16)7-13)6-8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXEYOFOOCFPJUKS-JTQLQIEISA-N
MW273.69 g/mol
LogP1.26
Rot. Bonds5

About methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate

methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 166407659) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
PubChem CID166407659
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Namemethyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CCl
InChIInChI=1S/C12H13ClFNO3/c1-18-12(17)10(15-11(16)7-13)6-8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyXEYOFOOCFPJUKS-JTQLQIEISA-N
XLogP1.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
CID 69417562
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
CID 69419081
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
CID 69418402
methyl (2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 97242583
methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108807043
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate
CID 3758164
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 46879179
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate
CID 3787135

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate (CID 166407659) is methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CCl.
What is the InChIKey of methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is XEYOFOOCFPJUKS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-18-12(17)10(15-11(16)7-13)6-8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 273.69 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 166407659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).