ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate

C9H11BrFNO2S — CID 171240666

IUPACethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(Br)s1
InChIInChI=1S/C9H11BrFNO2S/c1-2-14-9(13)7(11)8(12)5-3-4-6(10)15-5/h3-4,7-8H,2,12H2,1H3/t7?,8-/m1/s1
InChIKeyZBZPFDFRHUJEKW-BRFYHDHCSA-N
MW296.16 g/mol
LogP2.41
Rot. Bonds4

About ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate

ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate (PubChem CID 171240666) has the molecular formula C9H11BrFNO2S and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate
PubChem CID171240666
Molecular FormulaC9H11BrFNO2S
Molecular Weight296.16 g/mol
Exact Mass294.97
IUPAC Nameethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(Br)s1
InChIInChI=1S/C9H11BrFNO2S/c1-2-14-9(13)7(11)8(12)5-3-4-6(10)15-5/h3-4,7-8H,2,12H2,1H3/t7?,8-/m1/s1
InChIKeyZBZPFDFRHUJEKW-BRFYHDHCSA-N
XLogP2.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate (CID 171240666) is ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate is CCOC(=O)C(F)[C@H](N)c1ccc(Br)s1.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate?
The InChIKey is ZBZPFDFRHUJEKW-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H11BrFNO2S/c1-2-14-9(13)7(11)8(12)5-3-4-6(10)15-5/h3-4,7-8H,2,12H2,1H3/t7?,8-/m1/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate has a molecular weight of 296.16 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(5-bromothiophen-2-yl)-2-fluoropropanoate is sourced from PubChem (CID 171240666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).