ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate

C16H21NO7 — CID 175179844

IUPACethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate
SMILESCCOC(=O)OOC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H21NO7/c1-6-21-15(20)24-23-13(18)12-8-7-11(9-10(12)2)17-14(19)22-16(3,4)5/h7-9H,6H2,1-5H3,(H,17,19)
InChIKeyBTAYGHGVVGLVMK-UHFFFAOYSA-N
MW339.34 g/mol
LogP3.59
Rot. Bonds3

About ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate

ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate (PubChem CID 175179844) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate.

Molecular Properties

Compound Nameethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate
PubChem CID175179844
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Nameethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate
SMILESCCOC(=O)OOC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H21NO7/c1-6-21-15(20)24-23-13(18)12-8-7-11(9-10(12)2)17-14(19)22-16(3,4)5/h7-9H,6H2,1-5H3,(H,17,19)
InChIKeyBTAYGHGVVGLVMK-UHFFFAOYSA-N
XLogP3.59
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.59
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'}

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Related Compounds

tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
CID 164562081
CID 164562081
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 165440698
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate?
The IUPAC name of ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate (CID 175179844) is ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate.
What is the SMILES notation for ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate?
The canonical SMILES for ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate is CCOC(=O)OOC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate?
The InChIKey is BTAYGHGVVGLVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-6-21-15(20)24-23-13(18)12-8-7-11(9-10(12)2)17-14(19)22-16(3,4)5/h7-9H,6H2,1-5H3,(H,17,19).
What are the key properties of ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate?
ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate has a molecular weight of 339.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzenecarboperoxoate is sourced from PubChem (CID 175179844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).