[(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H18F3NO6 — CID 24777006

IUPAC[(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18F3NO6/c1-13(25)12-17(14-8-10-16(11-9-14)24(27)28)30-18(26)19(29-2,20(21,22)23)15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyCRJPXYBIQXNTMR-MJGOQNOKSA-N
MW425.36 g/mol
LogP4.26
Rot. Bonds8

About [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 24777006) has the molecular formula C20H18F3NO6 and a molecular weight of 425.36 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID24777006
Molecular FormulaC20H18F3NO6
Molecular Weight425.36 g/mol
Exact Mass425.11
IUPAC Name[(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18F3NO6/c1-13(25)12-17(14-8-10-16(11-9-14)24(27)28)30-18(26)19(29-2,20(21,22)23)15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyCRJPXYBIQXNTMR-MJGOQNOKSA-N
XLogP4.26
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 24777006) is [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is CRJPXYBIQXNTMR-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H18F3NO6/c1-13(25)12-17(14-8-10-16(11-9-14)24(27)28)30-18(26)19(29-2,20(21,22)23)15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 425.36 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-nitrophenyl)-3-oxobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 24777006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).