3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C21H23FN2O7 — CID 54518497

IUPAC3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(CF)=C(C(=O)OC2CCOCC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23FN2O7/c1-12-17(20(25)29-2)18(13-4-3-5-14(10-13)24(27)28)19(16(11-22)23-12)21(26)31-15-6-8-30-9-7-15/h3-5,10,15,17-18H,6-9,11H2,1-2H3
InChIKeyYOBURKUCSPPHRU-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.89
Rot. Bonds6

About 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54518497) has the molecular formula C21H23FN2O7 and a molecular weight of 434.42 g/mol. Its IUPAC name is 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54518497
Molecular FormulaC21H23FN2O7
Molecular Weight434.42 g/mol
Exact Mass434.15
IUPAC Name3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(CF)=C(C(=O)OC2CCOCC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23FN2O7/c1-12-17(20(25)29-2)18(13-4-3-5-14(10-13)24(27)28)19(16(11-22)23-12)21(26)31-15-6-8-30-9-7-15/h3-5,10,15,17-18H,6-9,11H2,1-2H3
InChIKeyYOBURKUCSPPHRU-UHFFFAOYSA-N
XLogP2.89
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7309549
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
3-O-ethyl 5-O-[(3R)-1-methylpiperidin-1-ium-3-yl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7072746
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-3,4-dihydropyridine-3-carboxylate
CID 54464863
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54518497) is 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(CF)=C(C(=O)OC2CCOCC2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YOBURKUCSPPHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O7/c1-12-17(20(25)29-2)18(13-4-3-5-14(10-13)24(27)28)19(16(11-22)23-12)21(26)31-15-6-8-30-9-7-15/h3-5,10,15,17-18H,6-9,11H2,1-2H3.
What are the key properties of 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 434.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(oxan-4-yl) 6-(fluoromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54518497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).