methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate

C13H17BrO3 — CID 102765427

IUPACmethyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(C)(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO3/c1-13(2,3)17-8-10-6-5-9(7-11(10)14)12(15)16-4/h5-7H,8H2,1-4H3
InChIKeyRQTPDFOEPHWWGM-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.55
Rot. Bonds3

About methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate

methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate (PubChem CID 102765427) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
PubChem CID102765427
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(C)(C)C)c(Br)c1
InChIInChI=1S/C13H17BrO3/c1-13(2,3)17-8-10-6-5-9(7-11(10)14)12(15)16-4/h5-7H,8H2,1-4H3
InChIKeyRQTPDFOEPHWWGM-UHFFFAOYSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 957502
methyl 3-bromo-4-[(2,6-difluorophenoxy)methyl]benzoate
CID 102765577
methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate (CID 102765427) is methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate is COC(=O)c1ccc(COC(C)(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The InChIKey is RQTPDFOEPHWWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-13(2,3)17-8-10-6-5-9(7-11(10)14)12(15)16-4/h5-7H,8H2,1-4H3.
What are the key properties of methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate?
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate has a molecular weight of 301.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate is sourced from PubChem (CID 102765427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).