hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate

C26H54N4O8 — CID 162101166

IUPAChydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate
SMILESC.C.CCCC(NC)C(=O)N1CCC[C@H]1C(=O)O.CCCC(NC)C(=O)N1CCC[C@H]1C(=O)OC.COO
InChIInChI=1S/C12H22N2O3.C11H20N2O3.CH4O2.2CH4/c1-4-6-9(13-2)11(15)14-8-5-7-10(14)12(16)17-3;1-3-5-8(12-2)10(14)13-7-4-6-9(13)11(15)16;1-3-2;;/h9-10,13H,4-8H2,1-3H3;8-9,12H,3-7H2,1-2H3,(H,15,16);2H,1H3;2*1H4/t9?,10-;8?,9-;;;/m00.../s1
InChIKeyZEXBNOGBGMAQGK-KLFLXEGVSA-N
MW550.74 g/mol
LogP2.37
Rot. Bonds10

About hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate

hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 162101166) has the molecular formula C26H54N4O8 and a molecular weight of 550.74 g/mol. Its IUPAC name is hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate
PubChem CID162101166
Molecular FormulaC26H54N4O8
Molecular Weight550.74 g/mol
Exact Mass550.39
IUPAC Namehydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate
SMILESC.C.CCCC(NC)C(=O)N1CCC[C@H]1C(=O)O.CCCC(NC)C(=O)N1CCC[C@H]1C(=O)OC.COO
InChIInChI=1S/C12H22N2O3.C11H20N2O3.CH4O2.2CH4/c1-4-6-9(13-2)11(15)14-8-5-7-10(14)12(16)17-3;1-3-5-8(12-2)10(14)13-7-4-6-9(13)11(15)16;1-3-2;;/h9-10,13H,4-8H2,1-3H3;8-9,12H,3-7H2,1-2H3,(H,15,16);2H,1H3;2*1H4/t9?,10-;8?,9-;;;/m00.../s1
InChIKeyZEXBNOGBGMAQGK-KLFLXEGVSA-N
XLogP2.37
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 79832824
methyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 115280159
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
1-(2-propylpentanoyl)piperidine-2-carboxylic acid
CID 53215619
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
CID 62855013
(2R)-1-[(2R,5S)-6-[(2R)-2-carboxypyrrolidin-1-yl]-2,5-dimethoxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 57302101
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045

Frequently Asked Questions

What is the IUPAC name of hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate (CID 162101166) is hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate is C.C.CCCC(NC)C(=O)N1CCC[C@H]1C(=O)O.CCCC(NC)C(=O)N1CCC[C@H]1C(=O)OC.COO.
What is the InChIKey of hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZEXBNOGBGMAQGK-KLFLXEGVSA-N. The full InChI is InChI=1S/C12H22N2O3.C11H20N2O3.CH4O2.2CH4/c1-4-6-9(13-2)11(15)14-8-5-7-10(14)12(16)17-3;1-3-5-8(12-2)10(14)13-7-4-6-9(13)11(15)16;1-3-2;;/h9-10,13H,4-8H2,1-3H3;8-9,12H,3-7H2,1-2H3,(H,15,16);2H,1H3;2*1H4/t9?,10-;8?,9-;;;/m00.../s1.
What are the key properties of hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate?
hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 550.74 g/mol, XLogP of 2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 162101166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).