fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate

C20H20F4N2O8 — CID 70629669

IUPACfluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCC(O)COc1ccc([N+](=O)[O-])cc1.O=C(OF)C(F)(F)F
InChIInChI=1S/C18H20N2O6.C2F4O2/c19-17(10-13-4-2-1-3-5-13)18(22)26-12-15(21)11-25-16-8-6-14(7-9-16)20(23)24;3-2(4,5)1(7)8-6/h1-9,15,17,21H,10-12,19H2;/t15?,17-;/m0./s1
InChIKeySBXZLIXZAMXDIR-RAOUYDSVSA-N
MW492.38 g/mol
LogP2.42
Rot. Bonds9

About fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate

fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 70629669) has the molecular formula C20H20F4N2O8 and a molecular weight of 492.38 g/mol. Its IUPAC name is fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Namefluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate
PubChem CID70629669
Molecular FormulaC20H20F4N2O8
Molecular Weight492.38 g/mol
Exact Mass492.12
IUPAC Namefluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCC(O)COc1ccc([N+](=O)[O-])cc1.O=C(OF)C(F)(F)F
InChIInChI=1S/C18H20N2O6.C2F4O2/c19-17(10-13-4-2-1-3-5-13)18(22)26-12-15(21)11-25-16-8-6-14(7-9-16)20(23)24;3-2(4,5)1(7)8-6/h1-9,15,17,21H,10-12,19H2;/t15?,17-;/m0./s1
InChIKeySBXZLIXZAMXDIR-RAOUYDSVSA-N
XLogP2.42
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(2S)-2-amino-N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-phenylpropanamide
CID 22805898
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol
CID 3856079
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530

Frequently Asked Questions

What is the IUPAC name of fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate (CID 70629669) is fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OCC(O)COc1ccc([N+](=O)[O-])cc1.O=C(OF)C(F)(F)F.
What is the InChIKey of fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is SBXZLIXZAMXDIR-RAOUYDSVSA-N. The full InChI is InChI=1S/C18H20N2O6.C2F4O2/c19-17(10-13-4-2-1-3-5-13)18(22)26-12-15(21)11-25-16-8-6-14(7-9-16)20(23)24;3-2(4,5)1(7)8-6/h1-9,15,17,21H,10-12,19H2;/t15?,17-;/m0./s1.
What are the key properties of fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate?
fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 492.38 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2,2,2-trifluoroacetate;[2-hydroxy-3-(4-nitrophenoxy)propyl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 70629669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).