ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate

C12H14F2N2O6 — CID 171251805

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C12H14F2N2O6/c1-3-22-11(18)12(13,14)10(15)7-4-6(16(19)20)5-8(21-2)9(7)17/h4-5,10,17H,3,15H2,1-2H3/t10-/m0/s1
InChIKeyZZTKGPSPAQRHGB-JTQLQIEISA-N
MW320.25 g/mol
LogP1.51
Rot. Bonds6

About ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate

ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate (PubChem CID 171251805) has the molecular formula C12H14F2N2O6 and a molecular weight of 320.25 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
PubChem CID171251805
Molecular FormulaC12H14F2N2O6
Molecular Weight320.25 g/mol
Exact Mass320.08
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C12H14F2N2O6/c1-3-22-11(18)12(13,14)10(15)7-4-6(16(19)20)5-8(21-2)9(7)17/h4-5,10,17H,3,15H2,1-2H3/t10-/m0/s1
InChIKeyZZTKGPSPAQRHGB-JTQLQIEISA-N
XLogP1.51
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
CID 171250660
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol
CID 171235989
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171235990
3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
CID 170875730
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171246553
2-[(1R)-1-amino-3-hydroxypropyl]-6-methoxy-4-nitrophenol
CID 171216386
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate (CID 171251805) is ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate is CCOC(=O)C(F)(F)[C@@H](N)c1cc([N+](=O)[O-])cc(OC)c1O.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
The InChIKey is ZZTKGPSPAQRHGB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F2N2O6/c1-3-22-11(18)12(13,14)10(15)7-4-6(16(19)20)5-8(21-2)9(7)17/h4-5,10,17H,3,15H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate?
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate has a molecular weight of 320.25 g/mol, XLogP of 1.51, 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-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate is sourced from PubChem (CID 171251805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).