ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride

C12H16ClFN2O6 — CID 171249110

IUPACethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H15FN2O6.ClH/c1-3-21-12(17)9(13)10(14)6-4-7(15(18)19)11(16)8(5-6)20-2;/h4-5,9-10,16H,3,14H2,1-2H3;1H/t9?,10-;/m0./s1
InChIKeyRVTLINVXPLROJL-FTCYEJDNSA-N
MW338.72 g/mol
LogP1.63
Rot. Bonds6

About ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride (PubChem CID 171249110) has the molecular formula C12H16ClFN2O6 and a molecular weight of 338.72 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
PubChem CID171249110
Molecular FormulaC12H16ClFN2O6
Molecular Weight338.72 g/mol
Exact Mass338.07
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H15FN2O6.ClH/c1-3-21-12(17)9(13)10(14)6-4-7(15(18)19)11(16)8(5-6)20-2;/h4-5,9-10,16H,3,14H2,1-2H3;1H/t9?,10-;/m0./s1
InChIKeyRVTLINVXPLROJL-FTCYEJDNSA-N
XLogP1.63
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
CID 171249105

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride (CID 171249110) is ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride?
The InChIKey is RVTLINVXPLROJL-FTCYEJDNSA-N. The full InChI is InChI=1S/C12H15FN2O6.ClH/c1-3-21-12(17)9(13)10(14)6-4-7(15(18)19)11(16)8(5-6)20-2;/h4-5,9-10,16H,3,14H2,1-2H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride has a molecular weight of 338.72 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171249110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).