methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate

C12H15NO6 — CID 58376242

IUPACmethyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@H](C)C(C)=O)c(OON)c1
InChIInChI=1S/C12H15NO6/c1-7(14)8(2)17-10-5-4-9(12(15)16-3)6-11(10)18-19-13/h4-6,8H,13H2,1-3H3/t8-/m1/s1
InChIKeyCIQWDZAVMZHPIT-MRVPVSSYSA-N
MW269.25 g/mol
LogP1.01
Rot. Bonds6

About methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate

methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate (PubChem CID 58376242) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate
PubChem CID58376242
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@H](C)C(C)=O)c(OON)c1
InChIInChI=1S/C12H15NO6/c1-7(14)8(2)17-10-5-4-9(12(15)16-3)6-11(10)18-19-13/h4-6,8H,13H2,1-3H3/t8-/m1/s1
InChIKeyCIQWDZAVMZHPIT-MRVPVSSYSA-N
XLogP1.01
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138
methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
CID 89049425
methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 11695635
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
methyl 4-amino-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxybenzoate
CID 43380125
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
CID 145145919
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 3-methoxy-4-[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8729011
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353

Frequently Asked Questions

What is the IUPAC name of methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate (CID 58376242) is methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate is COC(=O)c1ccc(O[C@H](C)C(C)=O)c(OON)c1.
What is the InChIKey of methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate?
The InChIKey is CIQWDZAVMZHPIT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-7(14)8(2)17-10-5-4-9(12(15)16-3)6-11(10)18-19-13/h4-6,8H,13H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate?
methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate has a molecular weight of 269.25 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate is sourced from PubChem (CID 58376242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).