lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide

C31H43LiN4O11 — CID 158383798

IUPAClithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1ocnc1C(=O)O.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1ocnc1C(=O)OC.[Li+].[OH-]
InChIInChI=1S/C16H22N2O5.C15H20N2O5.Li.H2O/c1-5-16(2,3)13(19)14(20)18-8-6-7-10(18)12-11(15(21)22-4)17-9-23-12;1-4-15(2,3)12(18)13(19)17-7-5-6-9(17)11-10(14(20)21)16-8-22-11;;/h9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,20,21);;1H2/q;;+1;/p-1/t10-;9-;;/m00../s1
InChIKeyGWCUVSHECPSEDK-URWTVYCISA-M
MW654.64 g/mol
LogP1.00
Rot. Bonds10

About lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide

lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide (PubChem CID 158383798) has the molecular formula C31H43LiN4O11 and a molecular weight of 654.64 g/mol. Its IUPAC name is lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide
PubChem CID158383798
Molecular FormulaC31H43LiN4O11
Molecular Weight654.64 g/mol
Exact Mass654.31
IUPAC Namelithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1ocnc1C(=O)O.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1ocnc1C(=O)OC.[Li+].[OH-]
InChIInChI=1S/C16H22N2O5.C15H20N2O5.Li.H2O/c1-5-16(2,3)13(19)14(20)18-8-6-7-10(18)12-11(15(21)22-4)17-9-23-12;1-4-15(2,3)12(18)13(19)17-7-5-6-9(17)11-10(14(20)21)16-8-22-11;;/h9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,20,21);;1H2/q;;+1;/p-1/t10-;9-;;/m00../s1
InChIKeyGWCUVSHECPSEDK-URWTVYCISA-M
XLogP1.00
TPSA220.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide with MolForge

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Related Compounds

benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 161017146
5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 58958688
5-[1-(3-cyclobutyl-1-methylpyrazole-5-carbonyl)piperidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 166366142
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione
CID 58958720
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-oxazole-4-carboxylate
CID 171692284
methyl 5-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
CID 167759973
3,3-dimethyl-1-[2-[4-(pyridin-3-yloxymethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
CID 23532268
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
3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
CID 23532266
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
(5-ethyl-1,3-oxazol-4-yl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 136527266

Frequently Asked Questions

What is the IUPAC name of lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide?
The IUPAC name of lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide (CID 158383798) is lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide.
What is the SMILES notation for lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide?
The canonical SMILES for lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1ocnc1C(=O)O.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1ocnc1C(=O)OC.[Li+].[OH-].
What is the InChIKey of lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide?
The InChIKey is GWCUVSHECPSEDK-URWTVYCISA-M. The full InChI is InChI=1S/C16H22N2O5.C15H20N2O5.Li.H2O/c1-5-16(2,3)13(19)14(20)18-8-6-7-10(18)12-11(15(21)22-4)17-9-23-12;1-4-15(2,3)12(18)13(19)17-7-5-6-9(17)11-10(14(20)21)16-8-22-11;;/h9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,20,21);;1H2/q;;+1;/p-1/t10-;9-;;/m00../s1.
What are the key properties of lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide?
lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide has a molecular weight of 654.64 g/mol, XLogP of 1.00, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide is sourced from PubChem (CID 158383798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).