tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate

C13H18BrNO3 — CID 156869532

IUPACtert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate
SMILESCOc1ccc(Br)c(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H18BrNO3/c1-8-10(17-5)7-6-9(14)11(8)15-12(16)18-13(2,3)4/h6-7H,1-5H3,(H,15,16)
InChIKeyGQPGFDWHHDMSJL-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.11
Rot. Bonds2

About tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate

tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate (PubChem CID 156869532) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate
PubChem CID156869532
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Nametert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate
SMILESCOc1ccc(Br)c(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H18BrNO3/c1-8-10(17-5)7-6-9(14)11(8)15-12(16)18-13(2,3)4/h6-7H,1-5H3,(H,15,16)
InChIKeyGQPGFDWHHDMSJL-UHFFFAOYSA-N
XLogP4.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
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tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
CID 178072489
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-(2-hydroxy-3-methoxyphenyl)carbamate
CID 10955644
4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 167731486
4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid
CID 175667065
tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate
CID 125450008
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate (CID 156869532) is tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate is COc1ccc(Br)c(NC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate?
The InChIKey is GQPGFDWHHDMSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8-10(17-5)7-6-9(14)11(8)15-12(16)18-13(2,3)4/h6-7H,1-5H3,(H,15,16).
What are the key properties of tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate?
tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate has a molecular weight of 316.20 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate is sourced from PubChem (CID 156869532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).