methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate

C13H16ClNO3 — CID 85272948

IUPACmethyl 2-[benzyl-(2-chloroacetyl)amino]propanoate
SMILESCOC(=O)C(C)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H16ClNO3/c1-10(13(17)18-2)15(12(16)8-14)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyCYZWQOQCPIRVHZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.82
Rot. Bonds5

About methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate

methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate (PubChem CID 85272948) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(2-chloroacetyl)amino]propanoate
PubChem CID85272948
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 2-[benzyl-(2-chloroacetyl)amino]propanoate
SMILESCOC(=O)C(C)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H16ClNO3/c1-10(13(17)18-2)15(12(16)8-14)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyCYZWQOQCPIRVHZ-UHFFFAOYSA-N
XLogP1.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate?
The IUPAC name of methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate (CID 85272948) is methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate.
What is the SMILES notation for methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate?
The canonical SMILES for methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate is COC(=O)C(C)N(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate?
The InChIKey is CYZWQOQCPIRVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-10(13(17)18-2)15(12(16)8-14)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate?
methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate has a molecular weight of 269.73 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(2-chloroacetyl)amino]propanoate is sourced from PubChem (CID 85272948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).