sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)

C36H50AlF4N2NaO10 — CID 159277653

IUPACsodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)CC1=O.CC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)CC1=O.COCCO[AlH2-]OCCOC.[Na+]
InChIInChI=1S/2C15H17F2NO3.2C3H7O2.Al.Na.2H/c2*1-15(2,3)21-14(20)18-8-10(6-13(18)19)9-4-11(16)7-12(17)5-9;2*1-5-3-2-4;;;;/h2*4-5,7,10H,6,8H2,1-3H3;2*2-3H2,1H3;;;;/q;;2*-1;2*+1;;/t2*10-;;;;;;/m00....../s1
InChIKeyQAMSVJFWAWWGMX-JZJKCPHKSA-N
MW796.76 g/mol
LogP2.75
Rot. Bonds10

About sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)

sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate) (PubChem CID 159277653) has the molecular formula C36H50AlF4N2NaO10 and a molecular weight of 796.76 g/mol. Its IUPAC name is sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate).

Molecular Properties

Compound Namesodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)
PubChem CID159277653
Molecular FormulaC36H50AlF4N2NaO10
Molecular Weight796.76 g/mol
Exact Mass796.31
IUPAC Namesodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)CC1=O.CC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)CC1=O.COCCO[AlH2-]OCCOC.[Na+]
InChIInChI=1S/2C15H17F2NO3.2C3H7O2.Al.Na.2H/c2*1-15(2,3)21-14(20)18-8-10(6-13(18)19)9-4-11(16)7-12(17)5-9;2*1-5-3-2-4;;;;/h2*4-5,7,10H,6,8H2,1-3H3;2*2-3H2,1H3;;;;/q;;2*-1;2*+1;;/t2*10-;;;;;;/m00....../s1
InChIKeyQAMSVJFWAWWGMX-JZJKCPHKSA-N
XLogP2.75
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.76
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 138680436
tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134373620
tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-one;N,N-dimethylpyridin-4-amine
CID 159164378
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide
CID 134368119
tert-butyl 4-cyclopropyl-2-oxopyrrolidine-1-carboxylate
CID 170718438
tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
CID 134368175
(3R,4S)-4-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 118704959
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029

Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)?
The IUPAC name of sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate) (CID 159277653) is sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate).
What is the SMILES notation for sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)?
The canonical SMILES for sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate) is CC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)CC1=O.CC(C)(C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)CC1=O.COCCO[AlH2-]OCCOC.[Na+].
What is the InChIKey of sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)?
The InChIKey is QAMSVJFWAWWGMX-JZJKCPHKSA-N. The full InChI is InChI=1S/2C15H17F2NO3.2C3H7O2.Al.Na.2H/c2*1-15(2,3)21-14(20)18-8-10(6-13(18)19)9-4-11(16)7-12(17)5-9;2*1-5-3-2-4;;;;/h2*4-5,7,10H,6,8H2,1-3H3;2*2-3H2,1H3;;;;/q;;2*-1;2*+1;;/t2*10-;;;;;;/m00....../s1.
What are the key properties of sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate)?
sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate) has a molecular weight of 796.76 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(2-methoxyethoxy)alumanuide;bis(tert-butyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-1-carboxylate) is sourced from PubChem (CID 159277653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).