methyl 3-oxo-2-(phenylcarbamoyl)pentanoate

C13H15NO4 — CID 10705741

IUPACmethyl 3-oxo-2-(phenylcarbamoyl)pentanoate
SMILESCCC(=O)C(C(=O)Nc1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-3-10(15)11(13(17)18-2)12(16)14-9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3,(H,14,16)
InChIKeyKQDWOVNGDASKHY-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.39
Rot. Bonds5

About methyl 3-oxo-2-(phenylcarbamoyl)pentanoate

methyl 3-oxo-2-(phenylcarbamoyl)pentanoate (PubChem CID 10705741) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-oxo-2-(phenylcarbamoyl)pentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(phenylcarbamoyl)pentanoate
PubChem CID10705741
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-oxo-2-(phenylcarbamoyl)pentanoate
SMILESCCC(=O)C(C(=O)Nc1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO4/c1-3-10(15)11(13(17)18-2)12(16)14-9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3,(H,14,16)
InChIKeyKQDWOVNGDASKHY-UHFFFAOYSA-N
XLogP1.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid
CID 70432085
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
(2R)-2-methoxy-N-phenylpentanamide
CID 70193042
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
(2R)-2-amino-N-phenylpropanamide
CID 10607114
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621
3-anilino-2-methoxy-3-oxopropanoic acid
CID 57113581
2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
2-methyl-N-phenylpentanamide
CID 4627801
methyl (2R)-2-anilinobutanoate
CID 51891380
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(phenylcarbamoyl)pentanoate?
The IUPAC name of methyl 3-oxo-2-(phenylcarbamoyl)pentanoate (CID 10705741) is methyl 3-oxo-2-(phenylcarbamoyl)pentanoate.
What is the SMILES notation for methyl 3-oxo-2-(phenylcarbamoyl)pentanoate?
The canonical SMILES for methyl 3-oxo-2-(phenylcarbamoyl)pentanoate is CCC(=O)C(C(=O)Nc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-oxo-2-(phenylcarbamoyl)pentanoate?
The InChIKey is KQDWOVNGDASKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-10(15)11(13(17)18-2)12(16)14-9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-oxo-2-(phenylcarbamoyl)pentanoate?
methyl 3-oxo-2-(phenylcarbamoyl)pentanoate has a molecular weight of 249.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(phenylcarbamoyl)pentanoate is sourced from PubChem (CID 10705741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).