methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate

C12H15BrO3 — CID 102280536

IUPACmethyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](O)c1ccccc1Br
InChIInChI=1S/C12H15BrO3/c1-12(2,11(15)16-3)10(14)8-6-4-5-7-9(8)13/h4-7,10,14H,1-3H3/t10-/m0/s1
InChIKeyQJSSXZUONRQSKE-JTQLQIEISA-N
MW287.15 g/mol
LogP2.68
Rot. Bonds3

About methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate

methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 102280536) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
PubChem CID102280536
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Namemethyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](O)c1ccccc1Br
InChIInChI=1S/C12H15BrO3/c1-12(2,11(15)16-3)10(14)8-6-4-5-7-9(8)13/h4-7,10,14H,1-3H3/t10-/m0/s1
InChIKeyQJSSXZUONRQSKE-JTQLQIEISA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397796
methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate
CID 116854007
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
N-[(1S)-1-(2-bromophenyl)ethyl]-2-methoxy-2-methylpropanamide
CID 113344954
(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
CID 124585261
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
methyl 3-(2-chlorophenyl)-3-methoxy-2,2-dimethylpropanoate
CID 122206433
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560
(E,1S)-1-(2-bromophenyl)-4,4-dimethylpent-2-en-1-ol
CID 11254199
2-bromo-N-[1-(2-bromophenyl)ethyl]-2-methylpropanamide
CID 114327349
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate (CID 102280536) is methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](O)c1ccccc1Br.
What is the InChIKey of methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is QJSSXZUONRQSKE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2,11(15)16-3)10(14)8-6-4-5-7-9(8)13/h4-7,10,14H,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate?
methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 287.15 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 102280536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).