sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride

C18H29FN3NaO7 — CID 160554470

IUPACsodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride
SMILESCC1CC(=O)N(C)C1=O.CNC(=O)C(C)CC(=O)F.CNC(=O)C(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C6H10FNO2.C6H11NO3.C6H9NO2.Na/c1-4(3-5(7)9)6(10)8-2;1-4(3-5(8)9)6(10)7-2;1-4-3-5(8)7(2)6(4)9;/h4H,3H2,1-2H3,(H,8,10);4H,3H2,1-2H3,(H,7,10)(H,8,9);4H,3H2,1-2H3;/q;;;+1/p-1
InChIKeyQYMPCGNOVPHBCC-UHFFFAOYSA-M
MW441.43 g/mol
LogP-4.22
Rot. Bonds6

About sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride

sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride (PubChem CID 160554470) has the molecular formula C18H29FN3NaO7 and a molecular weight of 441.43 g/mol. Its IUPAC name is sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride.

Molecular Properties

Compound Namesodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride
PubChem CID160554470
Molecular FormulaC18H29FN3NaO7
Molecular Weight441.43 g/mol
Exact Mass441.19
IUPAC Namesodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride
SMILESCC1CC(=O)N(C)C1=O.CNC(=O)C(C)CC(=O)F.CNC(=O)C(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C6H10FNO2.C6H11NO3.C6H9NO2.Na/c1-4(3-5(7)9)6(10)8-2;1-4(3-5(8)9)6(10)7-2;1-4-3-5(8)7(2)6(4)9;/h4H,3H2,1-2H3,(H,8,10);4H,3H2,1-2H3,(H,7,10)(H,8,9);4H,3H2,1-2H3;/q;;;+1/p-1
InChIKeyQYMPCGNOVPHBCC-UHFFFAOYSA-M
XLogP-4.22
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 5-4.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride?
The IUPAC name of sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride (CID 160554470) is sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride.
What is the SMILES notation for sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride?
The canonical SMILES for sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride is CC1CC(=O)N(C)C1=O.CNC(=O)C(C)CC(=O)F.CNC(=O)C(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride?
The InChIKey is QYMPCGNOVPHBCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10FNO2.C6H11NO3.C6H9NO2.Na/c1-4(3-5(7)9)6(10)8-2;1-4(3-5(8)9)6(10)7-2;1-4-3-5(8)7(2)6(4)9;/h4H,3H2,1-2H3,(H,8,10);4H,3H2,1-2H3,(H,7,10)(H,8,9);4H,3H2,1-2H3;/q;;;+1/p-1.
What are the key properties of sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride?
sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride has a molecular weight of 441.43 g/mol, XLogP of -4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,3-dimethylpyrrolidine-2,5-dione;3-methyl-4-(methylamino)-4-oxobutanoate;3-methyl-4-(methylamino)-4-oxobutanoyl fluoride is sourced from PubChem (CID 160554470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).