ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride

C9H12BrClFNO2S — CID 171245711

IUPACethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(Br)cs1.Cl
InChIInChI=1S/C9H11BrFNO2S.ClH/c1-2-14-9(13)7(11)8(12)6-3-5(10)4-15-6;/h3-4,7-8H,2,12H2,1H3;1H/t7?,8-;/m0./s1
InChIKeyPNAFMYUDSYFFGR-MTICXXPYSA-N
MW332.62 g/mol
LogP2.83
Rot. Bonds4

About ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride (PubChem CID 171245711) has the molecular formula C9H12BrClFNO2S and a molecular weight of 332.62 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride
PubChem CID171245711
Molecular FormulaC9H12BrClFNO2S
Molecular Weight332.62 g/mol
Exact Mass330.94
IUPAC Nameethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(Br)cs1.Cl
InChIInChI=1S/C9H11BrFNO2S.ClH/c1-2-14-9(13)7(11)8(12)6-3-5(10)4-15-6;/h3-4,7-8H,2,12H2,1H3;1H/t7?,8-;/m0./s1
InChIKeyPNAFMYUDSYFFGR-MTICXXPYSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.62
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetate
CID 116914263
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate
CID 116946092
ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256245
ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride
CID 171250992
ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056
ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
CID 171252900
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
3-amino-3-(4-bromothiophen-2-yl)-N-methylpropanehydrazide
CID 116849246
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247823
ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate
CID 171247721

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride (CID 171245711) is ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cc(Br)cs1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride?
The InChIKey is PNAFMYUDSYFFGR-MTICXXPYSA-N. The full InChI is InChI=1S/C9H11BrFNO2S.ClH/c1-2-14-9(13)7(11)8(12)6-3-5(10)4-15-6;/h3-4,7-8H,2,12H2,1H3;1H/t7?,8-;/m0./s1.
What are the key properties of ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride has a molecular weight of 332.62 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171245711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).