ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate

C11H12F2N2O4 — CID 171248340

IUPACethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H12F2N2O4/c1-2-19-11(16)9(13)10(14)7-5-6(15(17)18)3-4-8(7)12/h3-5,9-10H,2,14H2,1H3/t9?,10-/m0/s1
InChIKeyWXFDBMBSEDMGCB-AXDSSHIGSA-N
MW274.22 g/mol
LogP1.63
Rot. Bonds5

About ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate

ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate (PubChem CID 171248340) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
PubChem CID171248340
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H12F2N2O4/c1-2-19-11(16)9(13)10(14)7-5-6(15(17)18)3-4-8(7)12/h3-5,9-10H,2,14H2,1H3/t9?,10-/m0/s1
InChIKeyWXFDBMBSEDMGCB-AXDSSHIGSA-N
XLogP1.63
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenyl)propanoate
CID 171245622
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate (CID 171248340) is ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate is CCOC(=O)C(F)[C@@H](N)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate?
The InChIKey is WXFDBMBSEDMGCB-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-2-19-11(16)9(13)10(14)7-5-6(15(17)18)3-4-8(7)12/h3-5,9-10H,2,14H2,1H3/t9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate?
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate has a molecular weight of 274.22 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate is sourced from PubChem (CID 171248340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).