lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide

C24H41LiN2O11 — CID 160823331

IUPAClithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide
SMILESCCC(C)(C)C(=O)C(=O)N1CC[C@H]1C(=O)O.CCC(C)(C)C(=O)C(=O)N1CC[C@H]1C(=O)OC.COO.[Li+].[OH-]
InChIInChI=1S/C12H19NO4.C11H17NO4.CH4O2.Li.H2O/c1-5-12(2,3)9(14)10(15)13-7-6-8(13)11(16)17-4;1-4-11(2,3)8(13)9(14)12-6-5-7(12)10(15)16;1-3-2;;/h8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,15,16);2H,1H3;;1H2/q;;;+1;/p-1/t8-;7-;;;/m00.../s1
InChIKeySFVHPFBZQLDGMT-XXROKESNSA-M
MW540.54 g/mol
LogP-1.62
Rot. Bonds8

About lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide

lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide (PubChem CID 160823331) has the molecular formula C24H41LiN2O11 and a molecular weight of 540.54 g/mol. Its IUPAC name is lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide
PubChem CID160823331
Molecular FormulaC24H41LiN2O11
Molecular Weight540.54 g/mol
Exact Mass540.29
IUPAC Namelithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide
SMILESCCC(C)(C)C(=O)C(=O)N1CC[C@H]1C(=O)O.CCC(C)(C)C(=O)C(=O)N1CC[C@H]1C(=O)OC.COO.[Li+].[OH-]
InChIInChI=1S/C12H19NO4.C11H17NO4.CH4O2.Li.H2O/c1-5-12(2,3)9(14)10(15)13-7-6-8(13)11(16)17-4;1-4-11(2,3)8(13)9(14)12-6-5-7(12)10(15)16;1-3-2;;/h8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,15,16);2H,1H3;;1H2/q;;;+1;/p-1/t8-;7-;;;/m00.../s1
InChIKeySFVHPFBZQLDGMT-XXROKESNSA-M
XLogP-1.62
TPSA197.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide
CID 158073618
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
2-[(2-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535126
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N'-methylpyrrolidine-2-carbohydrazide
CID 142038755
hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 162101166
1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid
CID 64559553
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
(2S)-1-(2,2-dimethylpropanoyl)azetidine-2-carboxylic acid
CID 130184716

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide?
The IUPAC name of lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide (CID 160823331) is lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide.
What is the SMILES notation for lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide?
The canonical SMILES for lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide is CCC(C)(C)C(=O)C(=O)N1CC[C@H]1C(=O)O.CCC(C)(C)C(=O)C(=O)N1CC[C@H]1C(=O)OC.COO.[Li+].[OH-].
What is the InChIKey of lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide?
The InChIKey is SFVHPFBZQLDGMT-XXROKESNSA-M. The full InChI is InChI=1S/C12H19NO4.C11H17NO4.CH4O2.Li.H2O/c1-5-12(2,3)9(14)10(15)13-7-6-8(13)11(16)17-4;1-4-11(2,3)8(13)9(14)12-6-5-7(12)10(15)16;1-3-2;;/h8H,5-7H2,1-4H3;7H,4-6H2,1-3H3,(H,15,16);2H,1H3;;1H2/q;;;+1;/p-1/t8-;7-;;;/m00.../s1.
What are the key properties of lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide?
lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide has a molecular weight of 540.54 g/mol, XLogP of -1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;hydroperoxymethane;methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylate;hydroxide is sourced from PubChem (CID 160823331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).