tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate

C16H18BrNO3 — CID 59813095

IUPACtert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate
SMILESCOc1ccc2c(Br)ccc(NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C16H18BrNO3/c1-16(2,3)21-15(19)18-14-8-7-13(17)11-6-5-10(20-4)9-12(11)14/h5-9H,1-4H3,(H,18,19)
InChIKeySABNOMJUGUQMCP-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.96
Rot. Bonds2

About tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate

tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate (PubChem CID 59813095) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate
PubChem CID59813095
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Nametert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate
SMILESCOc1ccc2c(Br)ccc(NC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C16H18BrNO3/c1-16(2,3)21-15(19)18-14-8-7-13(17)11-6-5-10(20-4)9-12(11)14/h5-9H,1-4H3,(H,18,19)
InChIKeySABNOMJUGUQMCP-UHFFFAOYSA-N
XLogP4.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate (CID 59813095) is tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate is COc1ccc2c(Br)ccc(NC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate?
The InChIKey is SABNOMJUGUQMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-16(2,3)21-15(19)18-14-8-7-13(17)11-6-5-10(20-4)9-12(11)14/h5-9H,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate?
tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate has a molecular weight of 352.23 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-7-methoxynaphthalen-1-yl)carbamate is sourced from PubChem (CID 59813095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).