methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate

C15H19NO4 — CID 23265923

IUPACmethyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(C)(C)C(C)=O)cc1
InChIInChI=1S/C15H19NO4/c1-10(17)15(2,3)9-13(18)16-12-7-5-11(6-8-12)14(19)20-4/h5-8H,9H2,1-4H3,(H,16,18)
InChIKeyKQHMNIBZNWRNIF-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.42
Rot. Bonds5

About methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate

methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate (PubChem CID 23265923) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate
PubChem CID23265923
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(C)(C)C(C)=O)cc1
InChIInChI=1S/C15H19NO4/c1-10(17)15(2,3)9-13(18)16-12-7-5-11(6-8-12)14(19)20-4/h5-8H,9H2,1-4H3,(H,16,18)
InChIKeyKQHMNIBZNWRNIF-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[(2-sulfanylacetyl)amino]benzoate
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methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
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ethyl 4-(3,3-dimethylbutanoylamino)benzoate
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methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate
CID 82358503
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate?
The IUPAC name of methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate (CID 23265923) is methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)CC(C)(C)C(C)=O)cc1.
What is the InChIKey of methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate?
The InChIKey is KQHMNIBZNWRNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(17)15(2,3)9-13(18)16-12-7-5-11(6-8-12)14(19)20-4/h5-8H,9H2,1-4H3,(H,16,18).
What are the key properties of methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate?
methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate has a molecular weight of 277.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate is sourced from PubChem (CID 23265923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).