methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate

C13H17NO4 — CID 57443332

IUPACmethyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate
SMILESCCCC(=O)Nc1cc(CO)ccc1C(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-4-12(16)14-11-7-9(8-15)5-6-10(11)13(17)18-2/h5-7,15H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyFVLAQXLXLDPMDI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate

methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate (PubChem CID 57443332) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate
PubChem CID57443332
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate
SMILESCCCC(=O)Nc1cc(CO)ccc1C(=O)OC
InChIInChI=1S/C13H17NO4/c1-3-4-12(16)14-11-7-9(8-15)5-6-10(11)13(17)18-2/h5-7,15H,3-4,8H2,1-2H3,(H,14,16)
InChIKeyFVLAQXLXLDPMDI-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate
CID 67529286
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
CID 79203242
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 2-acetamido-4-(iodooxymethyl)benzoate
CID 59363425
methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
CID 55121672
methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate
CID 143093788
methyl 2-[4-(butanoylamino)anilino]benzoate
CID 112988411
methyl 6-(hydroxymethyl)quinoline-4-carboxylate
CID 170539779
methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
CID 107907432

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate?
The IUPAC name of methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate (CID 57443332) is methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate is CCCC(=O)Nc1cc(CO)ccc1C(=O)OC.
What is the InChIKey of methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate?
The InChIKey is FVLAQXLXLDPMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-4-12(16)14-11-7-9(8-15)5-6-10(11)13(17)18-2/h5-7,15H,3-4,8H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate?
methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate has a molecular weight of 251.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate is sourced from PubChem (CID 57443332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).