(2-amino-2-oxoethyl) 2-acetyloxybenzoate

C11H11NO5 — CID 15616247

IUPAC(2-amino-2-oxoethyl) 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC(N)=O
InChIInChI=1S/C11H11NO5/c1-7(13)17-9-5-3-2-4-8(9)11(15)16-6-10(12)14/h2-5H,6H2,1H3,(H2,12,14)
InChIKeyKVNWJGCJKBJLRM-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.25
Rot. Bonds4

About (2-amino-2-oxoethyl) 2-acetyloxybenzoate

(2-amino-2-oxoethyl) 2-acetyloxybenzoate (PubChem CID 15616247) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-acetyloxybenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-acetyloxybenzoate
PubChem CID15616247
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(2-amino-2-oxoethyl) 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCC(N)=O
InChIInChI=1S/C11H11NO5/c1-7(13)17-9-5-3-2-4-8(9)11(15)16-6-10(12)14/h2-5H,6H2,1H3,(H2,12,14)
InChIKeyKVNWJGCJKBJLRM-UHFFFAOYSA-N
XLogP0.25
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Aspirin
CID 2244
Ethyl 2-Methoxybenzoate
CID 81784
Methyl acetylsalicylic acid
CID 68484
Carbaspirin Calcium
CID 21975
Salicylamide O-acetic acid
CID 93086
Benzoic acid, 2-(carboxymethoxy)-
CID 69461
Acetylsalicylate
CID 3434975
2-Ethoxybenzoic acid
CID 67252
Benzoic acid, 2-ethoxy-, ethyl ester
CID 221644
2-((1-Oxopentyl)oxy)benzoic acid
CID 135269
Methyl benzoylsalicylate
CID 285225
Acetylsalicylic anhydride
CID 15110

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-acetyloxybenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 2-acetyloxybenzoate (CID 15616247) is (2-amino-2-oxoethyl) 2-acetyloxybenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-acetyloxybenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) 2-acetyloxybenzoate?
The InChIKey is KVNWJGCJKBJLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(13)17-9-5-3-2-4-8(9)11(15)16-6-10(12)14/h2-5H,6H2,1H3,(H2,12,14).
What are the key properties of (2-amino-2-oxoethyl) 2-acetyloxybenzoate?
(2-amino-2-oxoethyl) 2-acetyloxybenzoate has a molecular weight of 237.21 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-acetyloxybenzoate is sourced from PubChem (CID 15616247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).