lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate

C42H74LiN3O14 — CID 158104124

About lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate

lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate (PubChem CID 158104124) has the molecular formula C42H74LiN3O14 and a molecular weight of 852.00 g/mol. Its IUPAC name is lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate
• PubChem CID: 158104124
• Molecular Formula: C42H74LiN3O14
• Molecular Weight: 852.00 g/mol
• Exact Mass: 851.53
• IUPAC Name: lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate
• SMILES: CC.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O.CCOC(=O)C1CC2(CC2)CN1C(=O)OC(C)(C)C.CCOC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C.O.[Li+].[OH-]
• InChI: InChI=1S/2C14H23NO4.C12H19NO4.C2H6.Li.2H2O/c2*1-5-18-11(16)10-8-14(6-7-14)9-15(10)12(17)19-13(2,3)4;1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15;1-2;;;/h2*10H,5-9H2,1-4H3;8H,4-7H2,1-3H3,(H,14,15);1-2H3;;2*1H2/q;;;;+1;;/p-1/t10-;;8-;;;;/m0.0..../s1
• InChIKey: ILAZOHMGJVUUAI-CXEGMKCTSA-M
• XLogP: 3.57
• TPSA: 240.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.00
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate?

The IUPAC name of lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate (CID 158104124) is lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate?

The canonical SMILES for lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate is CC.CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O.CCOC(=O)C1CC2(CC2)CN1C(=O)OC(C)(C)C.CCOC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C.O.[Li+].[OH-].

What is the InChIKey of lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate?

The InChIKey is ILAZOHMGJVUUAI-CXEGMKCTSA-M. The full InChI is InChI=1S/2C14H23NO4.C12H19NO4.C2H6.Li.2H2O/c2*1-5-18-11(16)10-8-14(6-7-14)9-15(10)12(17)19-13(2,3)4;1-11(2,3)17-10(16)13-7-12(4-5-12)6-8(13)9(14)15;1-2;;;/h2*10H,5-9H2,1-4H3;8H,4-7H2,1-3H3,(H,14,15);1-2H3;;2*1H2/q;;;;+1;;/p-1/t10-;;8-;;;;/m0.0..../s1.

What are the key properties of lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate?

lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate has a molecular weight of 852.00 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-O-tert-butyl 6-O-ethyl 5-azaspiro[2.4]heptane-5,6-dicarboxylate;5-O-tert-butyl 6-O-ethyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;ethane;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 158104124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).