methyl 4-oxo-4-(2-phenylethylamino)butanoate

C13H17NO3 — CID 66980932

IUPACmethyl 4-oxo-4-(2-phenylethylamino)butanoate
SMILESCOC(=O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-17-13(16)8-7-12(15)14-10-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyNHQRMIZOJSFRKK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.30
Rot. Bonds6

About methyl 4-oxo-4-(2-phenylethylamino)butanoate

methyl 4-oxo-4-(2-phenylethylamino)butanoate (PubChem CID 66980932) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 4-oxo-4-(2-phenylethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(2-phenylethylamino)butanoate
PubChem CID66980932
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 4-oxo-4-(2-phenylethylamino)butanoate
SMILESCOC(=O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-17-13(16)8-7-12(15)14-10-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyNHQRMIZOJSFRKK-UHFFFAOYSA-N
XLogP1.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(2-phenylethylamino)butanoate?
The IUPAC name of methyl 4-oxo-4-(2-phenylethylamino)butanoate (CID 66980932) is methyl 4-oxo-4-(2-phenylethylamino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(2-phenylethylamino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(2-phenylethylamino)butanoate is COC(=O)CCC(=O)NCCc1ccccc1.
What is the InChIKey of methyl 4-oxo-4-(2-phenylethylamino)butanoate?
The InChIKey is NHQRMIZOJSFRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13(16)8-7-12(15)14-10-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15).
What are the key properties of methyl 4-oxo-4-(2-phenylethylamino)butanoate?
methyl 4-oxo-4-(2-phenylethylamino)butanoate has a molecular weight of 235.28 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(2-phenylethylamino)butanoate is sourced from PubChem (CID 66980932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).