lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate

C84H115ClF12LiN19O21Si — CID 164977494

About lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate

lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate (PubChem CID 164977494) has the molecular formula C84H115ClF12LiN19O21Si and a molecular weight of 2025.41 g/mol. Its IUPAC name is lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate
• PubChem CID: 164977494
• Molecular Formula: C84H115ClF12LiN19O21Si
• Molecular Weight: 2025.41 g/mol
• Exact Mass: 2023.79
• IUPAC Name: lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate
• SMILES: C.CC(C)(C)OC(=O)N1CCc2onc(C(=O)NCCC(F)(F)F)c2C1.CC(C)(C)OC(=O)N1CCc2onc(C(=O)O)c2C1.CCOC(=O)c1noc2c1CN(C(=O)OC(C)(C)C)CC2.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.NCCC(F)(F)F.O.O=C(CCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(NCCC(F)(F)F)c1noc2c1CNCC2.[Li+].[OH-]
• InChI: InChI=1S/C17H16F3N5O2.C15H20F3N3O4.C14H20N2O5.C12H18ClN3OSi.C12H16N2O5.C10H12F3N3O2.C3H6F3N.CH4.Li.2H2O/c18-17(19,20)5-1-2-12(26)14-11-8-25(7-4-13(11)27-24-14)16-10-3-6-21-15(10)22-9-23-16;1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18;1-5-19-12(17)11-9-8-16(7-6-10(9)21-15-11)13(18)20-14(2,3)4;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;1-12(2,3)18-11(17)14-5-4-8-7(6-14)9(10(15)16)13-19-8;11-10(12,13)2-4-15-9(17)8-6-5-14-3-1-7(6)18-16-8;4-3(5,6)1-2-7;;;;/h3,6,9H,1-2,4-5,7-8H2,(H,21,22,23);4-8H2,1-3H3,(H,19,22);5-8H2,1-4H3;4-5,8H,6-7,9H2,1-3H3;4-6H2,1-3H3,(H,15,16);14H,1-5H2,(H,15,17);1-2,7H2;1H4;;2*1H2/q;;;;;;;;+1;;/p-1
• InChIKey: VXJNBYRDAZIRCL-UHFFFAOYSA-M
• XLogP: 11.82
• TPSA: 541.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2025.41
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate?

The IUPAC name of lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate (CID 164977494) is lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate.

What is the SMILES notation for lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate?

The canonical SMILES for lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate is C.CC(C)(C)OC(=O)N1CCc2onc(C(=O)NCCC(F)(F)F)c2C1.CC(C)(C)OC(=O)N1CCc2onc(C(=O)O)c2C1.CCOC(=O)c1noc2c1CN(C(=O)OC(C)(C)C)CC2.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.NCCC(F)(F)F.O.O=C(CCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(NCCC(F)(F)F)c1noc2c1CNCC2.[Li+].[OH-].

What is the InChIKey of lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate?

The InChIKey is VXJNBYRDAZIRCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16F3N5O2.C15H20F3N3O4.C14H20N2O5.C12H18ClN3OSi.C12H16N2O5.C10H12F3N3O2.C3H6F3N.CH4.Li.2H2O/c18-17(19,20)5-1-2-12(26)14-11-8-25(7-4-13(11)27-24-14)16-10-3-6-21-15(10)22-9-23-16;1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18;1-5-19-12(17)11-9-8-16(7-6-10(9)21-15-11)13(18)20-14(2,3)4;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;1-12(2,3)18-11(17)14-5-4-8-7(6-14)9(10(15)16)13-19-8;11-10(12,13)2-4-15-9(17)8-6-5-14-3-1-7(6)18-16-8;4-3(5,6)1-2-7;;;;/h3,6,9H,1-2,4-5,7-8H2,(H,21,22,23);4-8H2,1-3H3,(H,19,22);5-8H2,1-4H3;4-5,8H,6-7,9H2,1-3H3;4-6H2,1-3H3,(H,15,16);14H,1-5H2,(H,15,17);1-2,7H2;1H4;;2*1H2/q;;;;;;;;+1;;/p-1.

What are the key properties of lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate?

lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate has a molecular weight of 2025.41 g/mol, XLogP of 11.82, 20 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate is sourced from PubChem (CID 164977494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).