methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C14H18BrNO4 — CID 146273918

IUPACmethyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)c(C)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-8-6-10(15)9(12(17)19-5)7-11(8)16-13(18)20-14(2,3)4/h6-7H,1-5H3,(H,16,18)
InChIKeyBIYKHBBNQJEZEQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.89
Rot. Bonds2

About methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 146273918) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID146273918
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Namemethyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)OC(C)(C)C)c(C)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-8-6-10(15)9(12(17)19-5)7-11(8)16-13(18)20-14(2,3)4/h6-7H,1-5H3,(H,16,18)
InChIKeyBIYKHBBNQJEZEQ-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 127019234
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122093422
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 146273918) is methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COC(=O)c1cc(NC(=O)OC(C)(C)C)c(C)cc1Br.
What is the InChIKey of methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is BIYKHBBNQJEZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-8-6-10(15)9(12(17)19-5)7-11(8)16-13(18)20-14(2,3)4/h6-7H,1-5H3,(H,16,18).
What are the key properties of methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 344.21 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 146273918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).