methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate

C13H16ClNO3 — CID 166409208

IUPACmethyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1CNC(=O)CCl
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)7-6-10-4-2-3-5-11(10)9-15-12(16)8-14/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyRYZKBAOKHAVRDU-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.65
Rot. Bonds6

About methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate

methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate (PubChem CID 166409208) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
PubChem CID166409208
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1CNC(=O)CCl
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)7-6-10-4-2-3-5-11(10)9-15-12(16)8-14/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyRYZKBAOKHAVRDU-UHFFFAOYSA-N
XLogP1.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.65
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 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
2-chloro-N-[2-(2-ethylphenyl)ethyl]acetamide
CID 166408958
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
2-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60737939
methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate
CID 43404503
methyl 3-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011489
2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 57455734
methyl 6-[3-(2-hydroxyphenyl)propanoylamino]hexanoate
CID 43423411
methyl 3-[2-(2-phenylethylcarbamoyl)phenyl]propanoate
CID 19838192

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate (CID 166409208) is methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate is COC(=O)CCc1ccccc1CNC(=O)CCl.
What is the InChIKey of methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate?
The InChIKey is RYZKBAOKHAVRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-13(17)7-6-10-4-2-3-5-11(10)9-15-12(16)8-14/h2-5H,6-9H2,1H3,(H,15,16).
What are the key properties of methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate?
methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate has a molecular weight of 269.73 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate is sourced from PubChem (CID 166409208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).