methyl 3-oxo-3-(2-phenylethylamino)propanoate

C12H15NO3 — CID 15006667

IUPACmethyl 3-oxo-3-(2-phenylethylamino)propanoate
SMILESCOC(=O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-12(15)9-11(14)13-8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKeyCPMTURQTHZIIHX-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.91
Rot. Bonds5

About methyl 3-oxo-3-(2-phenylethylamino)propanoate

methyl 3-oxo-3-(2-phenylethylamino)propanoate (PubChem CID 15006667) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 3-oxo-3-(2-phenylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(2-phenylethylamino)propanoate
PubChem CID15006667
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 3-oxo-3-(2-phenylethylamino)propanoate
SMILESCOC(=O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-12(15)9-11(14)13-8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChIKeyCPMTURQTHZIIHX-UHFFFAOYSA-N
XLogP0.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
prop-2-enyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 67260605
methyl N-methoxycarbonyl-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 122198754
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896
N-(2-phenylethyl)-4-trimethoxysilylbutanamide
CID 174613430
2-phenylethylcarbamothioic S-acid
CID 11116669
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
2-(5-fluoro-2-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 110767149
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
methyl 2-(3-phenylpropanoylamino)acetate
CID 3927875
methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
CID 60715884
N-(2-phenylethyl)-2-(propylamino)acetamide
CID 54818782

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(2-phenylethylamino)propanoate?
The IUPAC name of methyl 3-oxo-3-(2-phenylethylamino)propanoate (CID 15006667) is methyl 3-oxo-3-(2-phenylethylamino)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(2-phenylethylamino)propanoate?
The canonical SMILES for methyl 3-oxo-3-(2-phenylethylamino)propanoate is COC(=O)CC(=O)NCCc1ccccc1.
What is the InChIKey of methyl 3-oxo-3-(2-phenylethylamino)propanoate?
The InChIKey is CPMTURQTHZIIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-12(15)9-11(14)13-8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14).
What are the key properties of methyl 3-oxo-3-(2-phenylethylamino)propanoate?
methyl 3-oxo-3-(2-phenylethylamino)propanoate has a molecular weight of 221.26 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(2-phenylethylamino)propanoate is sourced from PubChem (CID 15006667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).