methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate

C11H14BrNO2 — CID 103694355

IUPACmethyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-7-3-4-8(5-9(7)12)10(13)6-11(14)15-2/h3-5,10H,6,13H2,1-2H3/t10-/m0/s1
InChIKeyOGLVFDAJTRJFSV-JTQLQIEISA-N
MW272.14 g/mol
LogP2.32
Rot. Bonds3

About methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate

methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate (PubChem CID 103694355) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
PubChem CID103694355
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-7-3-4-8(5-9(7)12)10(13)6-11(14)15-2/h3-5,10H,6,13H2,1-2H3/t10-/m0/s1
InChIKeyOGLVFDAJTRJFSV-JTQLQIEISA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
(2R)-2-amino-2-(3-bromo-4-methylphenyl)ethanol
CID 66515083
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate (CID 103694355) is methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate is COC(=O)C[C@H](N)c1ccc(C)c(Br)c1.
What is the InChIKey of methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate?
The InChIKey is OGLVFDAJTRJFSV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-7-3-4-8(5-9(7)12)10(13)6-11(14)15-2/h3-5,10H,6,13H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate?
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate has a molecular weight of 272.14 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate is sourced from PubChem (CID 103694355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).