ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate

C12H15BrFNO2 — CID 176789119

IUPACethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1cc(Br)cc(F)c1C
InChIInChI=1S/C12H15BrFNO2/c1-3-17-12(16)6-11(15)9-4-8(13)5-10(14)7(9)2/h4-5,11H,3,6,15H2,1-2H3
InChIKeyDEIAJKMXEHQWOI-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.85
Rot. Bonds4

About ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate

ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate (PubChem CID 176789119) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
PubChem CID176789119
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Nameethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
SMILESCCOC(=O)CC(N)c1cc(Br)cc(F)c1C
InChIInChI=1S/C12H15BrFNO2/c1-3-17-12(16)6-11(15)9-4-8(13)5-10(14)7(9)2/h4-5,11H,3,6,15H2,1-2H3
InChIKeyDEIAJKMXEHQWOI-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate?
The IUPAC name of ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate (CID 176789119) is ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate is CCOC(=O)CC(N)c1cc(Br)cc(F)c1C.
What is the InChIKey of ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate?
The InChIKey is DEIAJKMXEHQWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-3-17-12(16)6-11(15)9-4-8(13)5-10(14)7(9)2/h4-5,11H,3,6,15H2,1-2H3.
What are the key properties of ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate?
ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate has a molecular weight of 304.16 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate is sourced from PubChem (CID 176789119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).