methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate

C12H15BrFNO2 — CID 82963202

IUPACmethyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-7(15-8(2)12(16)17-3)10-5-4-9(13)6-11(10)14/h4-8,15H,1-3H3/t7?,8-/m0/s1
InChIKeyFIRDQFSAPDWUFK-MQWKRIRWSA-N
MW304.16 g/mol
LogP2.80
Rot. Bonds4

About methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate

methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate (PubChem CID 82963202) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate
PubChem CID82963202
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2/c1-7(15-8(2)12(16)17-3)10-5-4-9(13)6-11(10)14/h4-8,15H,1-3H3/t7?,8-/m0/s1
InChIKeyFIRDQFSAPDWUFK-MQWKRIRWSA-N
XLogP2.80
TPSA38.33 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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]propanoate
CID 43225088
methyl 2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 81380721
methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
CID 60781995
(1R)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 82963889
2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid
CID 82973499
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696
(1S)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 82963738
methyl 2-[1-(2,3,4-trichlorophenyl)ethylamino]propanoate
CID 60781951
N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]prop-2-enamide
CID 166408340
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
2-[1-(5-bromo-2-fluorophenyl)ethylamino]-N-methylpropanamide
CID 81327934
methyl 2-(4-bromo-2,6-difluoroanilino)propanoate
CID 65469192

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate?
The IUPAC name of methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate (CID 82963202) is methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate is COC(=O)[C@H](C)NC(C)c1ccc(Br)cc1F.
What is the InChIKey of methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate?
The InChIKey is FIRDQFSAPDWUFK-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-7(15-8(2)12(16)17-3)10-5-4-9(13)6-11(10)14/h4-8,15H,1-3H3/t7?,8-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate?
methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate has a molecular weight of 304.16 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(4-bromo-2-fluorophenyl)ethylamino]propanoate is sourced from PubChem (CID 82963202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).