bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate

C100H143N3O33 — CID 158464925

About bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate

bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate (PubChem CID 158464925) has the molecular formula C100H143N3O33 and a molecular weight of 1915.23 g/mol. Its IUPAC name is bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate.

Molecular Properties

• Compound Name: bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate
• PubChem CID: 158464925
• Molecular Formula: C100H143N3O33
• Molecular Weight: 1915.23 g/mol
• Exact Mass: 1913.96
• IUPAC Name: bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate
• SMILES: C=C(C)C(=O)OCCCC(=O)OC1CCC2CC1N(C(C)(C)C)C2=O.C=C(C)C(=O)OCCCC(=O)OC1CCC2CC1N(C(C)(C)C)C2=O.C=C(C)C(=O)OCCCC(=O)OC1CCC2CC1OC2=O.C=C(C)C(=O)OCCCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCCCC(=O)OC1CCC2CC1N(C(C)(C)C)C2=O.C=CC(=O)OCCCC(=O)OC1CCC2CC1OC2=O
• InChI: InChI=1S/2C19H29NO5.C18H27NO5.2C15H20O6.C14H18O6/c2*1-12(2)18(23)24-10-6-7-16(21)25-15-9-8-13-11-14(15)20(17(13)22)19(3,4)5;1-5-15(20)23-10-6-7-16(21)24-14-9-8-12-11-13(14)19(17(12)22)18(2,3)4;2*1-9(2)14(17)19-7-3-4-13(16)20-11-6-5-10-8-12(11)21-15(10)18;1-2-12(15)18-7-3-4-13(16)19-10-6-5-9-8-11(10)20-14(9)17/h2*13-15H,1,6-11H2,2-5H3;5,12-14H,1,6-11H2,2-4H3;2*10-12H,1,3-8H2,2H3;2,9-11H,1,3-8H2
• InChIKey: HFQCUUXIQUCPJM-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 455.43 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.23
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate?

The IUPAC name of bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate (CID 158464925) is bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate.

What is the SMILES notation for bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate?

The canonical SMILES for bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate is C=C(C)C(=O)OCCCC(=O)OC1CCC2CC1N(C(C)(C)C)C2=O.C=C(C)C(=O)OCCCC(=O)OC1CCC2CC1N(C(C)(C)C)C2=O.C=C(C)C(=O)OCCCC(=O)OC1CCC2CC1OC2=O.C=C(C)C(=O)OCCCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCCCC(=O)OC1CCC2CC1N(C(C)(C)C)C2=O.C=CC(=O)OCCCC(=O)OC1CCC2CC1OC2=O.

What is the InChIKey of bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate?

The InChIKey is HFQCUUXIQUCPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H29NO5.C18H27NO5.2C15H20O6.C14H18O6/c2*1-12(2)18(23)24-10-6-7-16(21)25-15-9-8-13-11-14(15)20(17(13)22)19(3,4)5;1-5-15(20)23-10-6-7-16(21)24-14-9-8-12-11-13(14)19(17(12)22)18(2,3)4;2*1-9(2)14(17)19-7-3-4-13(16)20-11-6-5-10-8-12(11)21-15(10)18;1-2-12(15)18-7-3-4-13(16)19-10-6-5-9-8-11(10)20-14(9)17/h2*13-15H,1,6-11H2,2-5H3;5,12-14H,1,6-11H2,2-4H3;2*10-12H,1,3-8H2,2H3;2,9-11H,1,3-8H2.

What are the key properties of bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate?

bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate has a molecular weight of 1915.23 g/mol, XLogP of 11.61, 36 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis((6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(6-tert-butyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate;bis((7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate);(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 158464925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).