tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate

C12H16BrNO3 — CID 117236636

IUPACtert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)ccc1Br
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-10-6-8(7-15)4-5-9(10)13/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyRHNVDHWGBFGKMA-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate

tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate (PubChem CID 117236636) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
PubChem CID117236636
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nametert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)ccc1Br
InChIInChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-10-6-8(7-15)4-5-9(10)13/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKeyRHNVDHWGBFGKMA-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117109057
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate
CID 117113452
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-[6-bromo-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 133056033
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-(2-bromo-5-piperidin-2-ylphenyl)carbamate
CID 117116356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate (CID 117236636) is tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CO)ccc1Br.
What is the InChIKey of tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate?
The InChIKey is RHNVDHWGBFGKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-10-6-8(7-15)4-5-9(10)13/h4-6,15H,7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate?
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate has a molecular weight of 302.17 g/mol, XLogP of 3.29, 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-5-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 117236636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).