tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate

C12H16BrNO3 — CID 130293595

IUPACtert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)cc1O
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-7-8-4-5-9(13)6-10(8)15/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyCQKHRIOYNIQCMT-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate

tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate (PubChem CID 130293595) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate
PubChem CID130293595
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nametert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Br)cc1O
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-7-8-4-5-9(13)6-10(8)15/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyCQKHRIOYNIQCMT-UHFFFAOYSA-N
XLogP3.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate (CID 130293595) is tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Br)cc1O.
What is the InChIKey of tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate?
The InChIKey is CQKHRIOYNIQCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-7-8-4-5-9(13)6-10(8)15/h4-6,15H,7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate?
tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate has a molecular weight of 302.17 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate is sourced from PubChem (CID 130293595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).