methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate

C13H18BrNO3 — CID 171253778

IUPACmethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(Br)cc(C)c1O
InChIInChI=1S/C13H18BrNO3/c1-7-5-8(14)6-9(10(7)16)11(15)13(2,3)12(17)18-4/h5-6,11,16H,15H2,1-4H3/t11-/m1/s1
InChIKeyTWHFKDAQDFZKFG-LLVKDONJSA-N
MW316.20 g/mol
LogP2.66
Rot. Bonds3

About methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate

methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate (PubChem CID 171253778) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
PubChem CID171253778
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1cc(Br)cc(C)c1O
InChIInChI=1S/C13H18BrNO3/c1-7-5-8(14)6-9(10(7)16)11(15)13(2,3)12(17)18-4/h5-6,11,16H,15H2,1-4H3/t11-/m1/s1
InChIKeyTWHFKDAQDFZKFG-LLVKDONJSA-N
XLogP2.66
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate 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

methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256604
methyl (3R)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171253262
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
methyl (3S)-3-amino-3-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171245747
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3S)-3-amino-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171259313
methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171240283
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate (CID 171253778) is methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1cc(Br)cc(C)c1O.
What is the InChIKey of methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate?
The InChIKey is TWHFKDAQDFZKFG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-7-5-8(14)6-9(10(7)16)11(15)13(2,3)12(17)18-4/h5-6,11,16H,15H2,1-4H3/t11-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate?
methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate has a molecular weight of 316.20 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171253778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).