tert-butyl N-[4-(bromomethoxy)phenyl]carbamate

C12H16BrNO3 — CID 142798016

IUPACtert-butyl N-[4-(bromomethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OCBr)cc1
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(15)14-9-4-6-10(7-5-9)16-8-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyVGJXLVVEPVCYRV-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl N-[4-(bromomethoxy)phenyl]carbamate

tert-butyl N-[4-(bromomethoxy)phenyl]carbamate (PubChem CID 142798016) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl N-[4-(bromomethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(bromomethoxy)phenyl]carbamate
PubChem CID142798016
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nametert-butyl N-[4-(bromomethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OCBr)cc1
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(15)14-9-4-6-10(7-5-9)16-8-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyVGJXLVVEPVCYRV-UHFFFAOYSA-N
XLogP3.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
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tert-butyl N-[4-[(3-oxocyclobutyl)methoxy]phenyl]carbamate
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bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
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tert-butyl N-(4-sulfanylphenyl)carbamate
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tert-butyl N-(4-butanoylphenyl)carbamate
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tert-butyl N-[4-(3-methoxypropanoylamino)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(bromomethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(bromomethoxy)phenyl]carbamate (CID 142798016) is tert-butyl N-[4-(bromomethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(bromomethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(bromomethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(OCBr)cc1.
What is the InChIKey of tert-butyl N-[4-(bromomethoxy)phenyl]carbamate?
The InChIKey is VGJXLVVEPVCYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(15)14-9-4-6-10(7-5-9)16-8-13/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[4-(bromomethoxy)phenyl]carbamate?
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate has a molecular weight of 302.17 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(bromomethoxy)phenyl]carbamate is sourced from PubChem (CID 142798016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).