dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C25H26F2N2O5 — CID 10504618

IUPACdimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(F)c1)N(C)[C@H]2c1cccc(F)c1
InChIInChI=1S/C25H26F2N2O5/c1-28-13-24(22(31)33-3)19(15-7-5-9-17(26)11-15)29(2)20(16-8-6-10-18(27)12-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3/t19-,20+,24-,25+
InChIKeyFULKUASFWUWDLU-YQXZIBMNSA-N
MW472.49 g/mol
LogP2.53
Rot. Bonds4

About dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 10504618) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID10504618
Molecular FormulaC25H26F2N2O5
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Namedimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(F)c1)N(C)[C@H]2c1cccc(F)c1
InChIInChI=1S/C25H26F2N2O5/c1-28-13-24(22(31)33-3)19(15-7-5-9-17(26)11-15)29(2)20(16-8-6-10-18(27)12-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3/t19-,20+,24-,25+
InChIKeyFULKUASFWUWDLU-YQXZIBMNSA-N
XLogP2.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 10436190
dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;oxalic acid
CID 46905522
methyl 4-(3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 102568183
methyl 4-(3-fluorophenyl)-2-methylpiperidine-2-carboxylate
CID 117258353
methyl (1S,3S,3aR,6aR)-1-(3-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901684
dimethyl (1R,5S)-7-cyclobutyl-3-methyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 101193204
methyl (6R)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449148
dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 91694182
methyl (1R,3S,3aS,6aS)-1-(3-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402205
methyl 1-[dimethylamino-(3-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116912777
methyl 1-[[2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylate
CID 84588477
methyl (1S,3R,3aR,6aR)-1-(3-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901748

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 10504618) is dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1cccc(F)c1)N(C)[C@H]2c1cccc(F)c1.
What is the InChIKey of dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is FULKUASFWUWDLU-YQXZIBMNSA-N. The full InChI is InChI=1S/C25H26F2N2O5/c1-28-13-24(22(31)33-3)19(15-7-5-9-17(26)11-15)29(2)20(16-8-6-10-18(27)12-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3/t19-,20+,24-,25+.
What are the key properties of dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 472.49 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4R,5R)-2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 10504618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).