methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate

C11H13BrFNO2 — CID 43723685

IUPACmethyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H13BrFNO2/c1-7(11(15)16-2)14-6-8-3-4-10(13)9(12)5-8/h3-5,7,14H,6H2,1-2H3/t7-/m0/s1
InChIKeyRACVMMYRJSAUHX-ZETCQYMHSA-N
MW290.13 g/mol
LogP2.24
Rot. Bonds4

About methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate

methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate (PubChem CID 43723685) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
PubChem CID43723685
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Namemethyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H13BrFNO2/c1-7(11(15)16-2)14-6-8-3-4-10(13)9(12)5-8/h3-5,7,14H,6H2,1-2H3/t7-/m0/s1
InChIKeyRACVMMYRJSAUHX-ZETCQYMHSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
2-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124785
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
CID 63646729
2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide
CID 43221804
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
(3-bromo-4-fluorophenyl)methylurea
CID 131036089
methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
CID 79391756
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate (CID 43723685) is methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate is COC(=O)[C@H](C)NCc1ccc(F)c(Br)c1.
What is the InChIKey of methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate?
The InChIKey is RACVMMYRJSAUHX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-7(11(15)16-2)14-6-8-3-4-10(13)9(12)5-8/h3-5,7,14H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate?
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate has a molecular weight of 290.13 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 43723685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).