methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate

C13H17NO4 — CID 79204686

IUPACmethyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCO)c1
InChIInChI=1S/C13H17NO4/c1-9-5-6-10(13(17)18-2)8-11(9)14-12(16)4-3-7-15/h5-6,8,15H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyXCQKUMDXLXIFGZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.49
Rot. Bonds5

About methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate

methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate (PubChem CID 79204686) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
PubChem CID79204686
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCO)c1
InChIInChI=1S/C13H17NO4/c1-9-5-6-10(13(17)18-2)8-11(9)14-12(16)4-3-7-15/h5-6,8,15H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyXCQKUMDXLXIFGZ-UHFFFAOYSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 4-methyl-3-(4-phenoxybutanoylamino)benzoate
CID 2673216
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
3-(5-hydroxypentanoylamino)-N,4-dimethylbenzamide
CID 79199583
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
CID 9378196
methyl 4-methyl-3-[3-(2-methylphenoxy)propanoylamino]benzoate
CID 8920295
methyl 4-methyl-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
CID 2673308
methyl 3-[[2-[benzhydryl(3-hydroxypropyl)amino]acetyl]amino]-4-methylbenzoate
CID 56513630
methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 9180012

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate?
The IUPAC name of methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate (CID 79204686) is methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate?
The canonical SMILES for methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CCCO)c1.
What is the InChIKey of methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate?
The InChIKey is XCQKUMDXLXIFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-6-10(13(17)18-2)8-11(9)14-12(16)4-3-7-15/h5-6,8,15H,3-4,7H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate?
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate has a molecular weight of 251.28 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate is sourced from PubChem (CID 79204686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).