ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride

C9H12ClFN2O5 — CID 171245657

IUPACethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc([N+](=O)[O-])o1.Cl
InChIInChI=1S/C9H11FN2O5.ClH/c1-2-16-9(13)7(10)8(11)5-3-4-6(17-5)12(14)15;/h3-4,7-8H,2,11H2,1H3;1H/t7?,8-;/m0./s1
InChIKeyQIRYEJPIIRHRRX-MTICXXPYSA-N
MW282.66 g/mol
LogP1.51
Rot. Bonds5

About ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride

ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride (PubChem CID 171245657) has the molecular formula C9H12ClFN2O5 and a molecular weight of 282.66 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride
PubChem CID171245657
Molecular FormulaC9H12ClFN2O5
Molecular Weight282.66 g/mol
Exact Mass282.04
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc([N+](=O)[O-])o1.Cl
InChIInChI=1S/C9H11FN2O5.ClH/c1-2-16-9(13)7(10)8(11)5-3-4-6(17-5)12(14)15;/h3-4,7-8H,2,11H2,1H3;1H/t7?,8-;/m0./s1
InChIKeyQIRYEJPIIRHRRX-MTICXXPYSA-N
XLogP1.51
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-[5-(hydroxymethyl)furan-2-yl]propanoate
CID 171243533
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride
CID 171250992
(1R)-3,3-difluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171313434
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride
CID 171217848
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride (CID 171245657) is ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1ccc([N+](=O)[O-])o1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride?
The InChIKey is QIRYEJPIIRHRRX-MTICXXPYSA-N. The full InChI is InChI=1S/C9H11FN2O5.ClH/c1-2-16-9(13)7(10)8(11)5-3-4-6(17-5)12(14)15;/h3-4,7-8H,2,11H2,1H3;1H/t7?,8-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride has a molecular weight of 282.66 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 171245657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).