bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C74H134N4O14 — CID 159657951

About bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 159657951) has the molecular formula C74H134N4O14 and a molecular weight of 1303.90 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 159657951
• Molecular Formula: C74H134N4O14
• Molecular Weight: 1303.90 g/mol
• Exact Mass: 1302.99
• IUPAC Name: bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.N#CC1CC2CCC1C2.[C-]#[N+]C1C2CCC(C2)C1C#N.[C-]#[N+]CC1CC2CCC1C2
• InChI: InChI=1S/C19H26O8.C9H10N2.C9H13N.C8H11N.3C7H14O2.8CH4/c1-5-19(2,3)18(23)25-7-6-11(20)26-14-9-8-10-13(12(9)16(21)24-4)17(22)27-15(10)14;1-11-9-7-3-2-6(4-7)8(9)5-10;1-10-6-9-5-7-2-3-8(9)4-7;9-5-8-4-6-1-2-7(8)3-6;3*1-5-7(2,3)6(8)9-4;;;;;;;;/h9-10,12-15H,5-8H2,1-4H3;6-9H,2-4H2;7-9H,2-6H2;6-8H,1-4H2;3*5H2,1-4H3;8*1H4
• InChIKey: MSKLZLQRGDGXCW-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 240.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.90
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 159657951) is bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.N#CC1CC2CCC1C2.[C-]#[N+]C1C2CCC(C2)C1C#N.[C-]#[N+]CC1CC2CCC1C2.

What is the InChIKey of bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is MSKLZLQRGDGXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O8.C9H10N2.C9H13N.C8H11N.3C7H14O2.8CH4/c1-5-19(2,3)18(23)25-7-6-11(20)26-14-9-8-10-13(12(9)16(21)24-4)17(22)27-15(10)14;1-11-9-7-3-2-6(4-7)8(9)5-10;1-10-6-9-5-7-2-3-8(9)4-7;9-5-8-4-6-1-2-7(8)3-6;3*1-5-7(2,3)6(8)9-4;;;;;;;;/h9-10,12-15H,5-8H2,1-4H3;6-9H,2-4H2;7-9H,2-6H2;6-8H,1-4H2;3*5H2,1-4H3;8*1H4.

What are the key properties of bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1303.90 g/mol, XLogP of 17.26, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]heptane-2-carbonitrile;3-isocyanobicyclo[2.2.1]heptane-2-carbonitrile;2-(isocyanomethyl)bicyclo[2.2.1]heptane;methane;tris(methyl 2,2-dimethylbutanoate);methyl 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 159657951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).