tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate

C25H36N2O6 — CID 87634757

IUPACtert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(O)cc1.Cc1cc(O)c(C)c(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3.C11H15NO3/c1-8-7-11(16)9(2)10(3)12(8)15-13(17)18-14(4,5)6;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h7,16H,1-6H3,(H,15,17);4-7,13H,1-3H3,(H,12,14)
InChIKeyIPOJMVHJGDHUFC-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.40
Rot. Bonds2

About tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate

tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate (PubChem CID 87634757) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
PubChem CID87634757
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Nametert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(O)cc1.Cc1cc(O)c(C)c(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3.C11H15NO3/c1-8-7-11(16)9(2)10(3)12(8)15-13(17)18-14(4,5)6;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h7,16H,1-6H3,(H,15,17);4-7,13H,1-3H3,(H,12,14)
InChIKeyIPOJMVHJGDHUFC-UHFFFAOYSA-N
XLogP6.40
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 10729437
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-(7-hydroxynaphthalen-2-yl)carbamate
CID 59683245
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate
CID 68551182
tert-butyl N-(3-formyl-2,4,6-trimethylphenyl)carbamate
CID 84807209
CID 164562081
CID 164562081
tert-butyl N-(3-amino-2,6-dimethylphenyl)carbamate
CID 24700779
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate (CID 87634757) is tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate is CC(C)(C)OC(=O)Nc1ccc(O)cc1.Cc1cc(O)c(C)c(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate?
The InChIKey is IPOJMVHJGDHUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.C11H15NO3/c1-8-7-11(16)9(2)10(3)12(8)15-13(17)18-14(4,5)6;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h7,16H,1-6H3,(H,15,17);4-7,13H,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate?
tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate has a molecular weight of 460.57 g/mol, XLogP of 6.40, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxyphenyl)carbamate;tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate is sourced from PubChem (CID 87634757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).