dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate

C20H18FNO7 — CID 101340791

IUPACdimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H18FNO7/c1-27-18(23)20(19(24)28-2)15(12-8-10-14(21)11-9-12)16(22(25)26)17(29-20)13-6-4-3-5-7-13/h3-11,15-17H,1-2H3/t15-,16-,17-/m1/s1
InChIKeyXGZGLBCDWOHLKK-BRWVUGGUSA-N
MW403.36 g/mol
LogP2.41
Rot. Bonds5

About dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate

dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate (PubChem CID 101340791) has the molecular formula C20H18FNO7 and a molecular weight of 403.36 g/mol. Its IUPAC name is dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
PubChem CID101340791
Molecular FormulaC20H18FNO7
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Namedimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H18FNO7/c1-27-18(23)20(19(24)28-2)15(12-8-10-14(21)11-9-12)16(22(25)26)17(29-20)13-6-4-3-5-7-13/h3-11,15-17H,1-2H3/t15-,16-,17-/m1/s1
InChIKeyXGZGLBCDWOHLKK-BRWVUGGUSA-N
XLogP2.41
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate
CID 89671721
dimethyl 2-[(2R,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
CID 10930025
dimethyl 2-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
CID 10930026
methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
CID 135026123
[(1R,2S)-2-nitro-1-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 12061734
[(1R,2S)-2-nitro-1-phenylheptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 12061741
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
CID 12987461
methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate
CID 163491506
dimethyl 2-[(2R,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
CID 10864894
dimethyl 2-[(2S,3S,4R,5S,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanedioate
CID 11124814
dimethyl (3R,4R,5R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
CID 11189583
dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-(3-nitrophenyl)oxolane-2,2-dicarboxylate
CID 11351263

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate (CID 101340791) is dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)O[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(F)cc1.
What is the InChIKey of dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate?
The InChIKey is XGZGLBCDWOHLKK-BRWVUGGUSA-N. The full InChI is InChI=1S/C20H18FNO7/c1-27-18(23)20(19(24)28-2)15(12-8-10-14(21)11-9-12)16(22(25)26)17(29-20)13-6-4-3-5-7-13/h3-11,15-17H,1-2H3/t15-,16-,17-/m1/s1.
What are the key properties of dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate?
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate has a molecular weight of 403.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate is sourced from PubChem (CID 101340791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).