tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C99H156N4O19 — CID 157305161

About tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 157305161) has the molecular formula C99H156N4O19 and a molecular weight of 1706.35 g/mol. Its IUPAC name is tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• PubChem CID: 157305161
• Molecular Formula: C99H156N4O19
• Molecular Weight: 1706.35 g/mol
• Exact Mass: 1705.14
• IUPAC Name: tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• SMILES: CC1C(C)C2CC1C1C3CC(C(=O)OC(C)(C)C)C(C3)C21.CC1C2CC(C(=O)NCC(=O)OCCC#N)C(C2)C1C.CC1C2CC(C(=O)NCC(=O)OCCO)C(C2)C1C.CCOCCOC(=O)CNC(=O)C1CC2CC1C(C)C2C.CCOCOC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21.COCOC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
• InChI: InChI=1S/C19H30O2.C18H28O3.C17H26O3.C16H27NO4.C15H22N2O3.C14H23NO4/c1-9-10(2)13-8-12(9)16-11-6-14(17(13)16)15(7-11)18(20)21-19(3,4)5;1-4-20-8-21-18(19)15-6-11-5-14(15)17-13-7-12(16(11)17)9(2)10(13)3;1-8-9(2)12-6-11(8)15-10-4-13(16(12)15)14(5-10)17(18)20-7-19-3;1-4-20-5-6-21-15(18)9-17-16(19)14-8-12-7-13(14)11(3)10(12)2;1-9-10(2)12-6-11(9)7-13(12)15(19)17-8-14(18)20-5-3-4-16;1-8-9(2)11-5-10(8)6-12(11)14(18)15-7-13(17)19-4-3-16/h9-17H,6-8H2,1-5H3;9-17H,4-8H2,1-3H3;8-16H,4-7H2,1-3H3;10-14H,4-9H2,1-3H3,(H,17,19);9-13H,3,5-8H2,1-2H3,(H,17,19);8-12,16H,3-7H2,1-2H3,(H,15,18)
• InChIKey: BCJMGDNUMOLRFM-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 316.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1706.35
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The IUPAC name of tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 157305161) is tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

What is the SMILES notation for tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The canonical SMILES for tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OC(C)(C)C)C(C3)C21.CC1C2CC(C(=O)NCC(=O)OCCC#N)C(C2)C1C.CC1C2CC(C(=O)NCC(=O)OCCO)C(C2)C1C.CCOCCOC(=O)CNC(=O)C1CC2CC1C(C)C2C.CCOCOC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21.COCOC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21.

What is the InChIKey of tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The InChIKey is BCJMGDNUMOLRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2.C18H28O3.C17H26O3.C16H27NO4.C15H22N2O3.C14H23NO4/c1-9-10(2)13-8-12(9)16-11-6-14(17(13)16)15(7-11)18(20)21-19(3,4)5;1-4-20-8-21-18(19)15-6-11-5-14(15)17-13-7-12(16(11)17)9(2)10(13)3;1-8-9(2)12-6-11(8)15-10-4-13(16(12)15)14(5-10)17(18)20-7-19-3;1-4-20-5-6-21-15(18)9-17-16(19)14-8-12-7-13(14)11(3)10(12)2;1-9-10(2)12-6-11(9)7-13(12)15(19)17-8-14(18)20-5-3-4-16;1-8-9(2)11-5-10(8)6-12(11)14(18)15-7-13(17)19-4-3-16/h9-17H,6-8H2,1-5H3;9-17H,4-8H2,1-3H3;8-16H,4-7H2,1-3H3;10-14H,4-9H2,1-3H3,(H,17,19);9-13H,3,5-8H2,1-2H3,(H,17,19);8-12,16H,3-7H2,1-2H3,(H,15,18).

What are the key properties of tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 1706.35 g/mol, XLogP of 14.08, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-cyanoethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;2-ethoxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;ethoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-hydroxyethyl 2-[(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)amino]acetate;methoxymethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 157305161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).