methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate

C12H15BrFNO3 — CID 104644127

IUPACmethyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO3/c1-12(17,11(16)18-2)7-15-6-8-5-9(13)3-4-10(8)14/h3-5,15,17H,6-7H2,1-2H3
InChIKeyLENSAZFNMMUBLW-UHFFFAOYSA-N
MW320.16 g/mol
LogP1.60
Rot. Bonds5

About methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate

methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate (PubChem CID 104644127) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
PubChem CID104644127
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Namemethyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO3/c1-12(17,11(16)18-2)7-15-6-8-5-9(13)3-4-10(8)14/h3-5,15,17H,6-7H2,1-2H3
InChIKeyLENSAZFNMMUBLW-UHFFFAOYSA-N
XLogP1.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(5-bromo-2-fluorophenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222290
methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
CID 114671564
N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide
CID 103020675
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
2-[(5-bromo-2-fluorophenyl)methylamino]-N-methylacetamide
CID 43214414
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 113436474
methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651
6-[(5-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287832
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 62816209

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate (CID 104644127) is methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNCc1cc(Br)ccc1F.
What is the InChIKey of methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate?
The InChIKey is LENSAZFNMMUBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-12(17,11(16)18-2)7-15-6-8-5-9(13)3-4-10(8)14/h3-5,15,17H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate?
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate has a molecular weight of 320.16 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104644127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).