methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate

C16H23NO3 — CID 11471414

IUPACmethyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate
SMILESCOC(=O)CC(=O)NCc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C16H23NO3/c1-9-10(2)12(4)14(13(5)11(9)3)8-17-15(18)7-16(19)20-6/h7-8H2,1-6H3,(H,17,18)
InChIKeyCMODOZYAFZNVQV-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.41
Rot. Bonds4

About methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate

methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate (PubChem CID 11471414) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate
PubChem CID11471414
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate
SMILESCOC(=O)CC(=O)NCc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C16H23NO3/c1-9-10(2)12(4)14(13(5)11(9)3)8-17-15(18)7-16(19)20-6/h7-8H2,1-6H3,(H,17,18)
InChIKeyCMODOZYAFZNVQV-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate?
The IUPAC name of methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate (CID 11471414) is methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate?
The canonical SMILES for methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate is COC(=O)CC(=O)NCc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate?
The InChIKey is CMODOZYAFZNVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-9-10(2)12(4)14(13(5)11(9)3)8-17-15(18)7-16(19)20-6/h7-8H2,1-6H3,(H,17,18).
What are the key properties of methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate?
methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[(2,3,4,5,6-pentamethylphenyl)methylamino]propanoate is sourced from PubChem (CID 11471414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).