[(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H20F3NO5 — CID 12061734

IUPAC[(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H20F3NO5/c1-3-16(24(26)27)17(14-10-6-4-7-11-14)29-18(25)19(28-2,20(21,22)23)15-12-8-5-9-13-15/h4-13,16-17H,3H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyDTKXUHRIFUKMGV-SCTDSRPQSA-N
MW411.38 g/mol
LogP4.43
Rot. Bonds8

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

[(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 12061734) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID12061734
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Name[(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H20F3NO5/c1-3-16(24(26)27)17(14-10-6-4-7-11-14)29-18(25)19(28-2,20(21,22)23)15-12-8-5-9-13-15/h4-13,16-17H,3H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyDTKXUHRIFUKMGV-SCTDSRPQSA-N
XLogP4.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
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'}

Analyze [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenemethanol, alpha-(((ethyl(1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)oxy)carbonyl)-, acetate (ester)
CID 13394790
[1-[2-[2-Fluoro-3-methyl-2-(trifluoromethyl)butoxy]ethoxy]-2-nitro-1-phenylethyl]benzene
CID 156170256
Benzyl 2-nitro-3-phenylpropanoate
CID 101888162
(2-Nitro-1,1-diphenylpropyl) acetate
CID 134984286
Benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
[(2R)-2-aminoheptyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10337731
[(1R,4S)-4-(nitromethyl)cyclopent-2-en-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10713460
[(2R)-2-aminopentadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11753961
[(1R,2S)-1-(4-methoxyphenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 12061735
[(1R,2S)-1-(4-cyanophenyl)-2-nitrobutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 12061736
[(1R,2S)-2-nitro-1-(4-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 12061737
[(1R,2S)-2-nitro-1-(3-nitrophenyl)butyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 12061738

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 12061734) is [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC[C@@H]([C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is DTKXUHRIFUKMGV-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-3-16(24(26)27)17(14-10-6-4-7-11-14)29-18(25)19(28-2,20(21,22)23)15-12-8-5-9-13-15/h4-13,16-17H,3H2,1-2H3/t16-,17+,19-/m0/s1.
What are the key properties of [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 411.38 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 12061734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).