dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate

C21H20FNO7 — CID 12987461

IUPACdimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO7/c1-12-4-6-14(7-5-12)18-17(23(26)27)16(13-8-10-15(22)11-9-13)21(30-18,19(24)28-2)20(25)29-3/h4-11,16-18H,1-3H3/t16-,17-,18-/m1/s1
InChIKeySKEPYTQAWJPTRD-KZNAEPCWSA-N
MW417.39 g/mol
LogP2.72
Rot. Bonds5

About dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate

dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate (PubChem CID 12987461) has the molecular formula C21H20FNO7 and a molecular weight of 417.39 g/mol. Its IUPAC name is dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
PubChem CID12987461
Molecular FormulaC21H20FNO7
Molecular Weight417.39 g/mol
Exact Mass417.12
IUPAC Namedimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO7/c1-12-4-6-14(7-5-12)18-17(23(26)27)16(13-8-10-15(22)11-9-13)21(30-18,19(24)28-2)20(25)29-3/h4-11,16-18H,1-3H3/t16-,17-,18-/m1/s1
InChIKeySKEPYTQAWJPTRD-KZNAEPCWSA-N
XLogP2.72
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.72
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

methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
CID 135026123
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
CID 101340791
methyl (2S,3S,4S,5S)-4-nitro-2,3-diphenyl-5-[(E)-2-phenylethenyl]oxolane-2-carboxylate
CID 163491506
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
dimethyl (3R,4R,5R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
CID 11384976
dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
CID 12987462
dimethyl (3R,4R,5R)-3-(4-chlorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
CID 101340787
dimethyl (3R,4R,5R)-5-(4-methylphenyl)-4-nitro-3-phenyloxolane-2,2-dicarboxylate
CID 101340788
dimethyl (3R,4R,5R)-3-(3,4-dichlorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
CID 101340789
dimethyl (3R,4R,5R)-4-nitro-3,5-diphenyloxolane-2,2-dicarboxylate
CID 101340790

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate (CID 12987461) is dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)O[C@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])[C@H]1c1ccc(F)cc1.
What is the InChIKey of dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
The InChIKey is SKEPYTQAWJPTRD-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H20FNO7/c1-12-4-6-14(7-5-12)18-17(23(26)27)16(13-8-10-15(22)11-9-13)21(30-18,19(24)28-2)20(25)29-3/h4-11,16-18H,1-3H3/t16-,17-,18-/m1/s1.
What are the key properties of dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate?
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate has a molecular weight of 417.39 g/mol, XLogP of 2.72, 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)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate is sourced from PubChem (CID 12987461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).