2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate

C13H17NO5 — CID 175587267

IUPAC2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate
SMILESCOc1cc(C(=O)OOC(=O)C(C)(C)C)ccc1N
InChIInChI=1S/C13H17NO5/c1-13(2,3)12(16)19-18-11(15)8-5-6-9(14)10(7-8)17-4/h5-7H,14H2,1-4H3
InChIKeyGOSDAPAIHPUSCU-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.94
Rot. Bonds2

About 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate

2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate (PubChem CID 175587267) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate
PubChem CID175587267
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate
SMILESCOc1cc(C(=O)OOC(=O)C(C)(C)C)ccc1N
InChIInChI=1S/C13H17NO5/c1-13(2,3)12(16)19-18-11(15)8-5-6-9(14)10(7-8)17-4/h5-7H,14H2,1-4H3
InChIKeyGOSDAPAIHPUSCU-UHFFFAOYSA-N
XLogP1.94
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-methoxybenzoate
CID 602411
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate
CID 104784291
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
4-amino-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 104783008
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
CID 114249961
4-amino-N-(2,2-dimethylbutyl)-3-methoxybenzamide
CID 103459930
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
4-amino-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 89028367
methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
CID 82796395

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate?
The IUPAC name of 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate (CID 175587267) is 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate?
The canonical SMILES for 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate is COc1cc(C(=O)OOC(=O)C(C)(C)C)ccc1N.
What is the InChIKey of 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate?
The InChIKey is GOSDAPAIHPUSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)12(16)19-18-11(15)8-5-6-9(14)10(7-8)17-4/h5-7H,14H2,1-4H3.
What are the key properties of 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate?
2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate has a molecular weight of 267.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate is sourced from PubChem (CID 175587267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).