tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate

C12H15BrO4 — CID 170993430

IUPACtert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
SMILESCOc1ccc(Br)c(O)c1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15BrO4/c1-12(2,3)17-11(15)9-8(16-4)6-5-7(13)10(9)14/h5-6,14H,1-4H3
InChIKeyDQWXEEZPIOSBNR-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate

tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate (PubChem CID 170993430) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
PubChem CID170993430
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Nametert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
SMILESCOc1ccc(Br)c(O)c1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15BrO4/c1-12(2,3)17-11(15)9-8(16-4)6-5-7(13)10(9)14/h5-6,14H,1-4H3
InChIKeyDQWXEEZPIOSBNR-UHFFFAOYSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
CID 129132963
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
6-bromo-2-(3-bromo-2-hydroxy-6-methoxyphenyl)-3-methoxyphenol
CID 101087040
tert-butyl 2,6-dibromo-4-methoxy-3,5-dimethylbenzoate
CID 141122399
tert-butyl 3-bromo-6-ethoxy-2-formylbenzoate
CID 159777200
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate
CID 156869532
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate
CID 161185780
tert-butyl 2-bromo-6-formylbenzoate
CID 133059407
methyl 2-amino-6-bromo-3-methoxybenzoate
CID 61070417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate?
The IUPAC name of tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate (CID 170993430) is tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate?
The canonical SMILES for tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate is COc1ccc(Br)c(O)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate?
The InChIKey is DQWXEEZPIOSBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-12(2,3)17-11(15)9-8(16-4)6-5-7(13)10(9)14/h5-6,14H,1-4H3.
What are the key properties of tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate?
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate has a molecular weight of 303.15 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate is sourced from PubChem (CID 170993430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).