lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide

C26H29LiN2O11 — CID 158073618

IUPAClithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide
SMILESCOC(=O)[C@@H]1CCN1C(=O)C(=O)c1ccccc1.COO.O=C(C(=O)N1CC[C@H]1C(=O)O)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C13H13NO4.C12H11NO4.CH4O2.Li.H2O/c1-18-13(17)10-7-8-14(10)12(16)11(15)9-5-3-2-4-6-9;14-10(8-4-2-1-3-5-8)11(15)13-7-6-9(13)12(16)17;1-3-2;;/h2-6,10H,7-8H2,1H3;1-5,9H,6-7H2,(H,16,17);2H,1H3;;1H2/q;;;+1;/p-1/t10-;9-;;;/m00.../s1
InChIKeyFMCLLLQPONBXCI-QKQSQWGGSA-M
MW552.46 g/mol
LogP-1.87
Rot. Bonds6

About lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide

lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide (PubChem CID 158073618) has the molecular formula C26H29LiN2O11 and a molecular weight of 552.46 g/mol. Its IUPAC name is lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide
PubChem CID158073618
Molecular FormulaC26H29LiN2O11
Molecular Weight552.46 g/mol
Exact Mass552.19
IUPAC Namelithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide
SMILESCOC(=O)[C@@H]1CCN1C(=O)C(=O)c1ccccc1.COO.O=C(C(=O)N1CC[C@H]1C(=O)O)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C13H13NO4.C12H11NO4.CH4O2.Li.H2O/c1-18-13(17)10-7-8-14(10)12(16)11(15)9-5-3-2-4-6-9;14-10(8-4-2-1-3-5-8)11(15)13-7-6-9(13)12(16)17;1-3-2;;/h2-6,10H,7-8H2,1H3;1-5,9H,6-7H2,(H,16,17);2H,1H3;;1H2/q;;;+1;/p-1/t10-;9-;;;/m00.../s1
InChIKeyFMCLLLQPONBXCI-QKQSQWGGSA-M
XLogP-1.87
TPSA197.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 5-1.87
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'}

Analyze lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl 1-(3-propylbenzoyl)azetidine-2-carboxylate
CID 68685528
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
methyl 1-(4-phenyldiazenylbenzoyl)pyrrolidine-2-carboxylate
CID 610761
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
butyl 4-(4-methoxyphenyl)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
CID 54391802
methyl 1-tritylazetidine-2-carboxylate
CID 22328406

Frequently Asked Questions

What is the IUPAC name of lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide?
The IUPAC name of 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) is lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide?
The canonical SMILES for lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide is COC(=O)[C@@H]1CCN1C(=O)C(=O)c1ccccc1.COO.O=C(C(=O)N1CC[C@H]1C(=O)O)c1ccccc1.[Li+].[OH-].
What is the InChIKey of lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide?
The InChIKey is FMCLLLQPONBXCI-QKQSQWGGSA-M. The full InChI is InChI=1S/C13H13NO4.C12H11NO4.CH4O2.Li.H2O/c1-18-13(17)10-7-8-14(10)12(16)11(15)9-5-3-2-4-6-9;14-10(8-4-2-1-3-5-8)11(15)13-7-6-9(13)12(16)17;1-3-2;;/h2-6,10H,7-8H2,1H3;1-5,9H,6-7H2,(H,16,17);2H,1H3;;1H2/q;;;+1;/p-1/t10-;9-;;;/m00.../s1.
What are the key properties of lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide?
lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide has a molecular weight of 552.46 g/mol, XLogP of -1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydroperoxymethane;methyl (2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylate;(2S)-1-(2-oxo-2-phenylacetyl)azetidine-2-carboxylic acid;hydroxide is sourced from PubChem (CID 158073618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).