methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate

C12H15BrFNO2 — CID 171246949

IUPACmethyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-12(2,11(16)17-3)10(15)7-4-5-8(13)9(14)6-7/h4-6,10H,15H2,1-3H3/t10-/m0/s1
InChIKeyQFDDCQOKCLRKRC-JTQLQIEISA-N
MW304.16 g/mol
LogP2.79
Rot. Bonds3

About methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate (PubChem CID 171246949) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
PubChem CID171246949
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-12(2,11(16)17-3)10(15)7-4-5-8(13)9(14)6-7/h4-6,10H,15H2,1-3H3/t10-/m0/s1
InChIKeyQFDDCQOKCLRKRC-JTQLQIEISA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
methyl (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241590
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
methyl (3R)-3-amino-3-(6-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256370
methyl (3S)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171253494
methyl (3R)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256838
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335
methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256253

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate (CID 171246949) is methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1ccc(Br)c(F)c1.
What is the InChIKey of methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is QFDDCQOKCLRKRC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-12(2,11(16)17-3)10(15)7-4-5-8(13)9(14)6-7/h4-6,10H,15H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate has a molecular weight of 304.16 g/mol, XLogP of 2.79, 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-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171246949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).