(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate

C13H18BrNO3 — CID 170157678

IUPAC(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate
SMILESCOc1c(Br)cccc1COC(=O)NC(C)(C)C
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)15-12(16)18-8-9-6-5-7-10(14)11(9)17-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyXZRUNBNBTPYWRE-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.48
Rot. Bonds3

About (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate

(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate (PubChem CID 170157678) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate
PubChem CID170157678
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate
SMILESCOc1c(Br)cccc1COC(=O)NC(C)(C)C
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)15-12(16)18-8-9-6-5-7-10(14)11(9)17-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyXZRUNBNBTPYWRE-UHFFFAOYSA-N
XLogP3.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-2-hydroxyphenyl)methyl N-tert-butylcarbamate
CID 175480142
1-(3-bromo-2-methoxyphenyl)-2-methylpropan-2-amine
CID 82623586
2-[2-(aminomethyl)-6-bromophenoxy]-N-tert-butylacetamide
CID 61389859
(3-bromo-2-methoxyphenyl)methanamine;hydrochloride
CID 71755622
1-bromo-2-methoxy-3-(nitrosomethyl)benzene
CID 88892699
N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide
CID 75391898
1-(3-bromo-2-methoxyphenyl)propan-2-ol
CID 83675437
1-(3-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 59544884
(2-methoxy-3-methylphenyl)methyl hydrogen carbonate
CID 66777091
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate
CID 174613945
methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79619837

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate?
The IUPAC name of (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate (CID 170157678) is (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate.
What is the SMILES notation for (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate?
The canonical SMILES for (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate is COc1c(Br)cccc1COC(=O)NC(C)(C)C.
What is the InChIKey of (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate?
The InChIKey is XZRUNBNBTPYWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)15-12(16)18-8-9-6-5-7-10(14)11(9)17-4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate?
(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate has a molecular weight of 316.19 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate is sourced from PubChem (CID 170157678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).