[(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C21H19F3N2O5 — CID 12061736

IUPAC[(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccc(C#N)cc1)[N+](=O)[O-]
InChIInChI=1S/C21H19F3N2O5/c1-3-17(26(28)29)18(15-11-9-14(13-25)10-12-15)31-19(27)20(30-2,21(22,23)24)16-7-5-4-6-8-16/h4-12,17-18H,3H2,1-2H3/t17-,18+,20-/m0/s1
InChIKeyVCVYZKVHCKHWAI-NSHGMRRFSA-N
MW436.39 g/mol
LogP4.30
Rot. Bonds8

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

[(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 12061736) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is [(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID12061736
Molecular FormulaC21H19F3N2O5
Molecular Weight436.39 g/mol
Exact Mass436.12
IUPAC Name[(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccc(C#N)cc1)[N+](=O)[O-]
InChIInChI=1S/C21H19F3N2O5/c1-3-17(26(28)29)18(15-11-9-14(13-25)10-12-15)31-19(27)20(30-2,21(22,23)24)16-7-5-4-6-8-16/h4-12,17-18H,3H2,1-2H3/t17-,18+,20-/m0/s1
InChIKeyVCVYZKVHCKHWAI-NSHGMRRFSA-N
XLogP4.30
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.30
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,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 12061736) is [(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccc(C#N)cc1)[N+](=O)[O-].
What is the InChIKey of [(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is VCVYZKVHCKHWAI-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H19F3N2O5/c1-3-17(26(28)29)18(15-11-9-14(13-25)10-12-15)31-19(27)20(30-2,21(22,23)24)16-7-5-4-6-8-16/h4-12,17-18H,3H2,1-2H3/t17-,18+,20-/m0/s1.
What are the key properties of [(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 436.39 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 12061736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).