tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate

C14H21NO3 — CID 22048539

IUPACtert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(C)c(C)c1O
InChIInChI=1S/C14H21NO3/c1-8-7-11(9(2)10(3)12(8)16)15-13(17)18-14(4,5)6/h7,16H,1-6H3,(H,15,17)
InChIKeyGNLWEQIJQBMIQP-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate

tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate (PubChem CID 22048539) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
PubChem CID22048539
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(C)c(C)c1O
InChIInChI=1S/C14H21NO3/c1-8-7-11(9(2)10(3)12(8)16)15-13(17)18-14(4,5)6/h7,16H,1-6H3,(H,15,17)
InChIKeyGNLWEQIJQBMIQP-UHFFFAOYSA-N
XLogP3.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(5-acetyl-2,3-dimethylphenyl)carbamate
CID 117112095
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 10729437
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
CID 84808638
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate (CID 22048539) is tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate is Cc1cc(NC(=O)OC(C)(C)C)c(C)c(C)c1O.
What is the InChIKey of tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate?
The InChIKey is GNLWEQIJQBMIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-7-11(9(2)10(3)12(8)16)15-13(17)18-14(4,5)6/h7,16H,1-6H3,(H,15,17).
What are the key properties of tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate?
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate has a molecular weight of 251.33 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate is sourced from PubChem (CID 22048539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).