ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate

C12H15FN2O6 — CID 171242381

IUPACethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O6/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/t9?,10-/m1/s1
InChIKeyYBSXNJLOXISPSI-QVDQXJPCSA-N
MW302.26 g/mol
LogP1.21
Rot. Bonds6

About ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate

ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate (PubChem CID 171242381) has the molecular formula C12H15FN2O6 and a molecular weight of 302.26 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
PubChem CID171242381
Molecular FormulaC12H15FN2O6
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O6/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/t9?,10-/m1/s1
InChIKeyYBSXNJLOXISPSI-QVDQXJPCSA-N
XLogP1.21
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.21
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 (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
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
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
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-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
CID 171249105
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate (CID 171242381) is ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate is CCOC(=O)C(F)[C@H](N)c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
The InChIKey is YBSXNJLOXISPSI-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H15FN2O6/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/t9?,10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate has a molecular weight of 302.26 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate is sourced from PubChem (CID 171242381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).