methyl 3-acetamido-3-phenylpropanoate

C12H15NO3 — CID 22569078

IUPACmethyl 3-acetamido-3-phenylpropanoate
SMILESCOC(=O)CC(NC(C)=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(14)13-11(8-12(15)16-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)
InChIKeyKAZREVDICMUGDL-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-acetamido-3-phenylpropanoate

methyl 3-acetamido-3-phenylpropanoate (PubChem CID 22569078) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-acetamido-3-phenylpropanoate
PubChem CID22569078
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 3-acetamido-3-phenylpropanoate
SMILESCOC(=O)CC(NC(C)=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(14)13-11(8-12(15)16-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)
InChIKeyKAZREVDICMUGDL-UHFFFAOYSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-3-phenylpropanoate?
The IUPAC name of methyl 3-acetamido-3-phenylpropanoate (CID 22569078) is methyl 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for methyl 3-acetamido-3-phenylpropanoate?
The canonical SMILES for methyl 3-acetamido-3-phenylpropanoate is COC(=O)CC(NC(C)=O)c1ccccc1.
What is the InChIKey of methyl 3-acetamido-3-phenylpropanoate?
The InChIKey is KAZREVDICMUGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(14)13-11(8-12(15)16-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-acetamido-3-phenylpropanoate?
methyl 3-acetamido-3-phenylpropanoate has a molecular weight of 221.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 22569078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).