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

C20H19F3N2O7 — CID 12061737

IUPAC[(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C20H19F3N2O7/c1-3-16(25(29)30)17(13-9-11-15(12-10-13)24(27)28)32-18(26)19(31-2,20(21,22)23)14-7-5-4-6-8-14/h4-12,16-17H,3H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyYAJCTRSNKICSAM-SCTDSRPQSA-N
MW456.37 g/mol
LogP4.34
Rot. Bonds9

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

[(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 12061737) has the molecular formula C20H19F3N2O7 and a molecular weight of 456.37 g/mol. Its IUPAC name is [(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID12061737
Molecular FormulaC20H19F3N2O7
Molecular Weight456.37 g/mol
Exact Mass456.11
IUPAC Name[(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C20H19F3N2O7/c1-3-16(25(29)30)17(13-9-11-15(12-10-13)24(27)28)32-18(26)19(31-2,20(21,22)23)14-7-5-4-6-8-14/h4-12,16-17H,3H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyYAJCTRSNKICSAM-SCTDSRPQSA-N
XLogP4.34
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 12061737) is [(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (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([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of [(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is YAJCTRSNKICSAM-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H19F3N2O7/c1-3-16(25(29)30)17(13-9-11-15(12-10-13)24(27)28)32-18(26)19(31-2,20(21,22)23)14-7-5-4-6-8-14/h4-12,16-17H,3H2,1-2H3/t16-,17+,19-/m0/s1.
What are the key properties of [(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 456.37 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 12061737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).