methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

C13H19BrClNO3 — CID 171241590

IUPACmethyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(OC)c(Br)c1.Cl
InChIInChI=1S/C13H18BrNO3.ClH/c1-13(2,12(16)18-4)11(15)8-5-6-10(17-3)9(14)7-8;/h5-7,11H,15H2,1-4H3;1H/t11-;/m1./s1
InChIKeyIDDZPUHXMZPDDH-RFVHGSKJSA-N
MW352.66 g/mol
LogP3.08
Rot. Bonds4

About methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171241590) has the molecular formula C13H19BrClNO3 and a molecular weight of 352.66 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171241590
Molecular FormulaC13H19BrClNO3
Molecular Weight352.66 g/mol
Exact Mass351.02
IUPAC Namemethyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(OC)c(Br)c1.Cl
InChIInChI=1S/C13H18BrNO3.ClH/c1-13(2,12(16)18-4)11(15)8-5-6-10(17-3)9(14)7-8;/h5-7,11H,15H2,1-4H3;1H/t11-;/m1./s1
InChIKeyIDDZPUHXMZPDDH-RFVHGSKJSA-N
XLogP3.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
methyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171250033
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239472
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171248136

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171241590) is methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1ccc(OC)c(Br)c1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is IDDZPUHXMZPDDH-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H18BrNO3.ClH/c1-13(2,12(16)18-4)11(15)8-5-6-10(17-3)9(14)7-8;/h5-7,11H,15H2,1-4H3;1H/t11-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 352.66 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171241590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).