methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate

C12H14BrF2NO3 — CID 171254492

IUPACmethyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(O)c(Br)cc(F)c1F
InChIInChI=1S/C12H14BrF2NO3/c1-12(2,11(18)19-3)10(16)7-8(15)6(14)4-5(13)9(7)17/h4,10,17H,16H2,1-3H3/t10-/m1/s1
InChIKeyPLHYVPLNDZCTHM-SNVBAGLBSA-N
MW338.15 g/mol
LogP2.63
Rot. Bonds3

About methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate (PubChem CID 171254492) has the molecular formula C12H14BrF2NO3 and a molecular weight of 338.15 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
PubChem CID171254492
Molecular FormulaC12H14BrF2NO3
Molecular Weight338.15 g/mol
Exact Mass337.01
IUPAC Namemethyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(O)c(Br)cc(F)c1F
InChIInChI=1S/C12H14BrF2NO3/c1-12(2,11(18)19-3)10(16)7-8(15)6(14)4-5(13)9(7)17/h4,10,17H,16H2,1-3H3/t10-/m1/s1
InChIKeyPLHYVPLNDZCTHM-SNVBAGLBSA-N
XLogP2.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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 (3R)-3-amino-3-(6-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256370
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-bromo-3,4-difluorophenol
CID 131256767
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171259029
methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256253
methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid
CID 171256162
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256163
(2S)-2-amino-2-(5-bromo-2,3-difluoro-6-hydroxyphenyl)acetic acid
CID 66513152

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate (CID 171254492) is methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1c(O)c(Br)cc(F)c1F.
What is the InChIKey of methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate?
The InChIKey is PLHYVPLNDZCTHM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14BrF2NO3/c1-12(2,11(18)19-3)10(16)7-8(15)6(14)4-5(13)9(7)17/h4,10,17H,16H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 338.15 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171254492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).