methyl 5-(2-aminophenyl)-5-oxopentanoate

C12H15NO3 — CID 14382097

IUPACmethyl 5-(2-aminophenyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccccc1N
InChIInChI=1S/C12H15NO3/c1-16-12(15)8-4-7-11(14)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8,13H2,1H3
InChIKeyZUMULXMHEGVBJS-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.79
Rot. Bonds5

About methyl 5-(2-aminophenyl)-5-oxopentanoate

methyl 5-(2-aminophenyl)-5-oxopentanoate (PubChem CID 14382097) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 5-(2-aminophenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(2-aminophenyl)-5-oxopentanoate
PubChem CID14382097
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 5-(2-aminophenyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccccc1N
InChIInChI=1S/C12H15NO3/c1-16-12(15)8-4-7-11(14)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8,13H2,1H3
InChIKeyZUMULXMHEGVBJS-UHFFFAOYSA-N
XLogP1.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminophenyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(2-aminophenyl)-5-oxopentanoate (CID 14382097) is methyl 5-(2-aminophenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(2-aminophenyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(2-aminophenyl)-5-oxopentanoate is COC(=O)CCCC(=O)c1ccccc1N.
What is the InChIKey of methyl 5-(2-aminophenyl)-5-oxopentanoate?
The InChIKey is ZUMULXMHEGVBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-12(15)8-4-7-11(14)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8,13H2,1H3.
What are the key properties of methyl 5-(2-aminophenyl)-5-oxopentanoate?
methyl 5-(2-aminophenyl)-5-oxopentanoate has a molecular weight of 221.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminophenyl)-5-oxopentanoate is sourced from PubChem (CID 14382097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).