dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate

C32H40Cs2N4O9 — CID 161239405

IUPACdicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate
SMILESCCOC(=O)[C@@]1(CCNC=O)[C@@H](C)C(=O)N1Cc1ccccc1.C[C@H]1C(=O)N(Cc2ccccc2)[C@]12CCNC2=O.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C17H22N2O4.C14H16N2O2.CH2O3.2Cs.H/c1-3-23-16(22)17(9-10-18-12-20)13(2)15(21)19(17)11-14-7-5-4-6-8-14;1-10-12(17)16(9-11-5-3-2-4-6-11)14(10)7-8-15-13(14)18;2-1-4-3;;;/h4-8,12-13H,3,9-11H2,1-2H3,(H,18,20);2-6,10H,7-9H2,1H3,(H,15,18);1,3H;;;/q;;;2*+1;-1/p-1/t13-,17+;10-,14+;;;;/m00..../s1
InChIKeyFYXQVWLDTAJISA-OOWVLDANSA-M
MW890.50 g/mol
LogP-5.42
Rot. Bonds11

About dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate

dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate (PubChem CID 161239405) has the molecular formula C32H40Cs2N4O9 and a molecular weight of 890.50 g/mol. Its IUPAC name is dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate.

Molecular Properties

Compound Namedicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate
PubChem CID161239405
Molecular FormulaC32H40Cs2N4O9
Molecular Weight890.50 g/mol
Exact Mass890.09
IUPAC Namedicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate
SMILESCCOC(=O)[C@@]1(CCNC=O)[C@@H](C)C(=O)N1Cc1ccccc1.C[C@H]1C(=O)N(Cc2ccccc2)[C@]12CCNC2=O.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C17H22N2O4.C14H16N2O2.CH2O3.2Cs.H/c1-3-23-16(22)17(9-10-18-12-20)13(2)15(21)19(17)11-14-7-5-4-6-8-14;1-10-12(17)16(9-11-5-3-2-4-6-11)14(10)7-8-15-13(14)18;2-1-4-3;;;/h4-8,12-13H,3,9-11H2,1-2H3,(H,18,20);2-6,10H,7-9H2,1H3,(H,15,18);1,3H;;;/q;;;2*+1;-1/p-1/t13-,17+;10-,14+;;;;/m00..../s1
InChIKeyFYXQVWLDTAJISA-OOWVLDANSA-M
XLogP-5.42
TPSA174.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500890.50
LogP ≤ 5-5.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate with MolForge

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Related Compounds

ethyl (2R,3R)-1-benzyl-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methyl-4-oxoazetidine-2-carboxylate
CID 132571967
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690
diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 134349322
ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 102197100
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl 2-ethyl-3-oxo-1-propyl-4H-quinoxaline-2-carboxylate
CID 132559506
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
ethyl 1-[[4-(2-oxoimidazolidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)piperidine-3-carboxylate
CID 45201924

Frequently Asked Questions

What is the IUPAC name of dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate?
The IUPAC name of dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate (CID 161239405) is dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate.
What is the SMILES notation for dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate?
The canonical SMILES for dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate is CCOC(=O)[C@@]1(CCNC=O)[C@@H](C)C(=O)N1Cc1ccccc1.C[C@H]1C(=O)N(Cc2ccccc2)[C@]12CCNC2=O.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate?
The InChIKey is FYXQVWLDTAJISA-OOWVLDANSA-M. The full InChI is InChI=1S/C17H22N2O4.C14H16N2O2.CH2O3.2Cs.H/c1-3-23-16(22)17(9-10-18-12-20)13(2)15(21)19(17)11-14-7-5-4-6-8-14;1-10-12(17)16(9-11-5-3-2-4-6-11)14(10)7-8-15-13(14)18;2-1-4-3;;;/h4-8,12-13H,3,9-11H2,1-2H3,(H,18,20);2-6,10H,7-9H2,1H3,(H,15,18);1,3H;;;/q;;;2*+1;-1/p-1/t13-,17+;10-,14+;;;;/m00..../s1.
What are the key properties of dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate?
dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate has a molecular weight of 890.50 g/mol, XLogP of -5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;(3R,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-2,8-dione;ethyl (2R,3R)-1-benzyl-2-(2-formamidoethyl)-3-methyl-4-oxoazetidine-2-carboxylate;hydride;oxido formate is sourced from PubChem (CID 161239405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).