[2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate

C14H20BrNO4 — CID 142790842

IUPAC[2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(O)(COC(N)=O)Cc1cccc(Br)c1O
InChIInChI=1S/C14H20BrNO4/c1-13(2,3)14(19,8-20-12(16)18)7-9-5-4-6-10(15)11(9)17/h4-6,17,19H,7-8H2,1-3H3,(H2,16,18)
InChIKeyMGIPRNRHCWQMEJ-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.57
Rot. Bonds4

About [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate

[2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate (PubChem CID 142790842) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
PubChem CID142790842
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name[2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(O)(COC(N)=O)Cc1cccc(Br)c1O
InChIInChI=1S/C14H20BrNO4/c1-13(2,3)14(19,8-20-12(16)18)7-9-5-4-6-10(15)11(9)17/h4-6,17,19H,7-8H2,1-3H3,(H2,16,18)
InChIKeyMGIPRNRHCWQMEJ-UHFFFAOYSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-2-hydroxyphenyl)methyl N-tert-butylcarbamate
CID 175480142
[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
CID 176897264
methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
CID 170883663
2-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenoxy]acetamide
CID 61390811
methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate
CID 61391356
2-[(3-bromo-2-hydroxyphenyl)methylamino]oxyacetamide
CID 112673065
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]acetamide
CID 103104513
(3-bromo-2-chlorophenyl)methyl carbamate
CID 175597039
2-bromo-6-[(ethoxyamino)methyl]phenol
CID 82709957
(3-bromo-2-tert-butylphenyl) carbamate
CID 153406266
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 61391463

Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate?
The IUPAC name of [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate (CID 142790842) is [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate is CC(C)(C)C(O)(COC(N)=O)Cc1cccc(Br)c1O.
What is the InChIKey of [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate?
The InChIKey is MGIPRNRHCWQMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-13(2,3)14(19,8-20-12(16)18)7-9-5-4-6-10(15)11(9)17/h4-6,17,19H,7-8H2,1-3H3,(H2,16,18).
What are the key properties of [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate?
[2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate has a molecular weight of 346.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromo-2-hydroxyphenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 142790842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).