tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate

C12H16BrNO3 — CID 117236595

IUPACtert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(O)ccc1CBr
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-10-6-9(15)5-4-8(10)7-13/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyVIDRPIBQBMEAGQ-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate

tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate (PubChem CID 117236595) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate
PubChem CID117236595
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nametert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(O)ccc1CBr
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-10-6-9(15)5-4-8(10)7-13/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyVIDRPIBQBMEAGQ-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate
CID 122220716
tert-butyl N-(2-ethyl-4-hydroxyphenyl)carbamate
CID 143575571
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-(7-hydroxynaphthalen-2-yl)carbamate
CID 59683245
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl 5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
CID 167467790
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
CID 103740181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate (CID 117236595) is tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(O)ccc1CBr.
What is the InChIKey of tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate?
The InChIKey is VIDRPIBQBMEAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-10-6-9(15)5-4-8(10)7-13/h4-6,15H,7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate?
tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate has a molecular weight of 302.17 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(bromomethyl)-5-hydroxyphenyl]carbamate is sourced from PubChem (CID 117236595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).