methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate

C10H11BrFNO2 — CID 61150230

IUPACmethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO2/c1-15-10(14)5-9(13)7-3-2-6(11)4-8(7)12/h2-4,9H,5,13H2,1H3/t9-/m0/s1
InChIKeyGDYZFUYWCOOSBV-VIFPVBQESA-N
MW276.11 g/mol
LogP2.15
Rot. Bonds3

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

methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate (PubChem CID 61150230) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
PubChem CID61150230
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Namemethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO2/c1-15-10(14)5-9(13)7-3-2-6(11)4-8(7)12/h2-4,9H,5,13H2,1H3/t9-/m0/s1
InChIKeyGDYZFUYWCOOSBV-VIFPVBQESA-N
XLogP2.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 171256964
1-(4-bromo-2-fluorophenyl)-2-methoxyethanamine
CID 112693311
methyl 3-amino-3-(2-fluoro-5-methylphenyl)propanoate
CID 103846565
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl 3-(4-bromo-2-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816357
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate (CID 61150230) is methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate is COC(=O)C[C@H](N)c1ccc(Br)cc1F.
What is the InChIKey of methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate?
The InChIKey is GDYZFUYWCOOSBV-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-15-10(14)5-9(13)7-3-2-6(11)4-8(7)12/h2-4,9H,5,13H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate?
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate has a molecular weight of 276.11 g/mol, XLogP of 2.15, 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-2-fluorophenyl)propanoate is sourced from PubChem (CID 61150230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).