tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H23BrFNO5 — CID 157041142

IUPACtert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Br)cc1F
InChIInChI=1S/C17H23BrFNO5/c1-16(2,3)24-14(21)20(15(22)25-17(4,5)6)12-9-13(23-7)11(19)8-10(12)18/h8-9H,1-7H3
InChIKeyLZROJVJOJCADBB-UHFFFAOYSA-N
MW420.28 g/mol
LogP5.27
Rot. Bonds2

About tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 157041142) has the molecular formula C17H23BrFNO5 and a molecular weight of 420.28 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID157041142
Molecular FormulaC17H23BrFNO5
Molecular Weight420.28 g/mol
Exact Mass419.07
IUPAC Nametert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Br)cc1F
InChIInChI=1S/C17H23BrFNO5/c1-16(2,3)24-14(21)20(15(22)25-17(4,5)6)12-9-13(23-7)11(19)8-10(12)18/h8-9H,1-7H3
InChIKeyLZROJVJOJCADBB-UHFFFAOYSA-N
XLogP5.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate
CID 177332221
1-(2-bromo-4-fluoro-5-methoxyphenyl)ethanone
CID 131613610
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122618961
tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate
CID 168511317
tert-butyl N-(3-ethyl-5-fluoro-2,4-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 91096614
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
1-bromo-2,4-difluoro-5-methoxybenzene
CID 68809379
2-bromo-4-fluoro-5-methoxybenzenethiol
CID 171006071
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172820639
tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate
CID 59803154

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 157041142) is tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Br)cc1F.
What is the InChIKey of tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LZROJVJOJCADBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO5/c1-16(2,3)24-14(21)20(15(22)25-17(4,5)6)12-9-13(23-7)11(19)8-10(12)18/h8-9H,1-7H3.
What are the key properties of tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 420.28 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 157041142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).