ethyl 3-(4-hydroxybutanoylamino)benzoate

C13H17NO4 — CID 79192155

IUPACethyl 3-(4-hydroxybutanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCCO)c1
InChIInChI=1S/C13H17NO4/c1-2-18-13(17)10-5-3-6-11(9-10)14-12(16)7-4-8-15/h3,5-6,9,15H,2,4,7-8H2,1H3,(H,14,16)
InChIKeyHSVYOSXGMFHVLO-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.57
Rot. Bonds6

About ethyl 3-(4-hydroxybutanoylamino)benzoate

ethyl 3-(4-hydroxybutanoylamino)benzoate (PubChem CID 79192155) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 3-(4-hydroxybutanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxybutanoylamino)benzoate
PubChem CID79192155
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 3-(4-hydroxybutanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCCO)c1
InChIInChI=1S/C13H17NO4/c1-2-18-13(17)10-5-3-6-11(9-10)14-12(16)7-4-8-15/h3,5-6,9,15H,2,4,7-8H2,1H3,(H,14,16)
InChIKeyHSVYOSXGMFHVLO-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734
ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 61260963
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-acetamidobenzoate
CID 700589
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 3-(3-cyclopentylpropanoylamino)benzoate
CID 837279
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
4-hydroxy-N-(3-methylphenyl)butanamide
CID 11367548
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232
methyl 3-(decanoylamino)benzoate
CID 142485980

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxybutanoylamino)benzoate?
The IUPAC name of ethyl 3-(4-hydroxybutanoylamino)benzoate (CID 79192155) is ethyl 3-(4-hydroxybutanoylamino)benzoate.
What is the SMILES notation for ethyl 3-(4-hydroxybutanoylamino)benzoate?
The canonical SMILES for ethyl 3-(4-hydroxybutanoylamino)benzoate is CCOC(=O)c1cccc(NC(=O)CCCO)c1.
What is the InChIKey of ethyl 3-(4-hydroxybutanoylamino)benzoate?
The InChIKey is HSVYOSXGMFHVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-18-13(17)10-5-3-6-11(9-10)14-12(16)7-4-8-15/h3,5-6,9,15H,2,4,7-8H2,1H3,(H,14,16).
What are the key properties of ethyl 3-(4-hydroxybutanoylamino)benzoate?
ethyl 3-(4-hydroxybutanoylamino)benzoate has a molecular weight of 251.28 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxybutanoylamino)benzoate is sourced from PubChem (CID 79192155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).