methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate

C12H14ClNO3 — CID 11196137

IUPACmethyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCl
InChIInChI=1S/C12H14ClNO3/c1-17-12(16)10(14-11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)
InChIKeyWXAFKBZLGNLNJT-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.13
Rot. Bonds5

About methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate

methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate (PubChem CID 11196137) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate
PubChem CID11196137
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCl
InChIInChI=1S/C12H14ClNO3/c1-17-12(16)10(14-11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)
InChIKeyWXAFKBZLGNLNJT-UHFFFAOYSA-N
XLogP1.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.13
H-Bond Donors ≤ 51
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-[(2-chloroacetyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate (CID 11196137) is methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CCl.
What is the InChIKey of methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate?
The InChIKey is WXAFKBZLGNLNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-17-12(16)10(14-11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15).
What are the key properties of methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate?
methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate has a molecular weight of 255.70 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 11196137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).