tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate

C12H16BrNO3 — CID 172603488

IUPACtert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C(O)Br
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-9-7-5-4-6-8(9)10(13)15/h4-7,10,15H,1-3H3,(H,14,16)
InChIKeyLAFIXEBRCVZMLJ-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate

tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate (PubChem CID 172603488) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate
PubChem CID172603488
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nametert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C(O)Br
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-9-7-5-4-6-8(9)10(13)15/h4-7,10,15H,1-3H3,(H,14,16)
InChIKeyLAFIXEBRCVZMLJ-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 22279063
tert-butyl N-[2-(1-aminopropan-2-yl)phenyl]carbamate
CID 84707260
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(2-oxo-1,2-diphenylethyl)phenyl]carbamate
CID 165343205
tert-butyl N-[2-[(2S)-1-phenylbutan-2-yl]phenyl]carbamate
CID 134997675
tert-butyl N-[2-[[(2R)-2-methoxypropanoyl]amino]phenyl]carbamate
CID 95247758
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
tert-butyl N-(2-phenylsulfanylphenyl)carbamate
CID 12668805
methylidyne-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 135026210
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate (CID 172603488) is tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1C(O)Br.
What is the InChIKey of tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate?
The InChIKey is LAFIXEBRCVZMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-9-7-5-4-6-8(9)10(13)15/h4-7,10,15H,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate?
tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate has a molecular weight of 302.17 g/mol, XLogP of 3.42, 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-[bromo(hydroxy)methyl]phenyl]carbamate is sourced from PubChem (CID 172603488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).