lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide

C62H80Cl3F2LiN8O12 — CID 167617708

About lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide

lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide (PubChem CID 167617708) has the molecular formula C62H80Cl3F2LiN8O12 and a molecular weight of 1280.66 g/mol. Its IUPAC name is lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide.

Molecular Properties

• Compound Name: lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide
• PubChem CID: 167617708
• Molecular Formula: C62H80Cl3F2LiN8O12
• Molecular Weight: 1280.66 g/mol
• Exact Mass: 1278.51
• IUPAC Name: lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide
• SMILES: C.CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)O)c2n1CCCC2.CCOC(=O)c1c(Cl)c(C(=O)C(=O)NC(C)(C)C)n2c1CCCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.[Li+].[OH-]
• InChI: InChI=1S/C22H25ClFN3O3.C17H23ClN2O4.C15H19ClN2O4.C7H8FN.CH4.Li.H2O/c1-12-11-13(8-9-14(12)24)25-20(29)16-15-7-5-6-10-27(15)18(17(16)23)19(28)21(30)26-22(2,3)4;1-5-24-16(23)11-10-8-6-7-9-20(10)13(12(11)18)14(21)15(22)19-17(2,3)4;1-15(2,3)17-13(20)12(19)11-10(16)9(14(21)22)8-6-4-5-7-18(8)11;1-5-4-6(9)2-3-7(5)8;;;/h8-9,11H,5-7,10H2,1-4H3,(H,25,29)(H,26,30);5-9H2,1-4H3,(H,19,22);4-7H2,1-3H3,(H,17,20)(H,21,22);2-4H,9H2,1H3;1H4;;1H2/q;;;;;+1;/p-1
• InChIKey: LZGVRWWTJRYVQI-UHFFFAOYSA-M
• XLogP: 8.48
• TPSA: 302.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1280.66
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide?

The IUPAC name of lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide (CID 167617708) is lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide.

What is the SMILES notation for lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide?

The canonical SMILES for lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide is C.CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)O)c2n1CCCC2.CCOC(=O)c1c(Cl)c(C(=O)C(=O)NC(C)(C)C)n2c1CCCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.[Li+].[OH-].

What is the InChIKey of lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide?

The InChIKey is LZGVRWWTJRYVQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25ClFN3O3.C17H23ClN2O4.C15H19ClN2O4.C7H8FN.CH4.Li.H2O/c1-12-11-13(8-9-14(12)24)25-20(29)16-15-7-5-6-10-27(15)18(17(16)23)19(28)21(30)26-22(2,3)4;1-5-24-16(23)11-10-8-6-7-9-20(10)13(12(11)18)14(21)15(22)19-17(2,3)4;1-15(2,3)17-13(20)12(19)11-10(16)9(14(21)22)8-6-4-5-7-18(8)11;1-5-4-6(9)2-3-7(5)8;;;/h8-9,11H,5-7,10H2,1-4H3,(H,25,29)(H,26,30);5-9H2,1-4H3,(H,19,22);4-7H2,1-3H3,(H,17,20)(H,21,22);2-4H,9H2,1H3;1H4;;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide?

lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide has a molecular weight of 1280.66 g/mol, XLogP of 8.48, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylic acid;ethyl 3-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-5,6,7,8-tetrahydroindolizine-1-carboxylate;4-fluoro-3-methylaniline;methane;hydroxide is sourced from PubChem (CID 167617708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).