but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C111H159FN18O18 — CID 162201764

About but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 162201764) has the molecular formula C111H159FN18O18 and a molecular weight of 2052.60 g/mol. Its IUPAC name is but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 162201764
• Molecular Formula: C111H159FN18O18
• Molecular Weight: 2052.60 g/mol
• Exact Mass: 2051.21
• IUPAC Name: but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: C#CCOC(=O)N1C2C=C(N3CCC4(CC3)CNC(=O)C4)CC1CC2.CC#CCOC(=O)N1C2C=C(N3CCC4(CC3)CNC(=O)C4)CC1CC2.CCOC(=O)N1C2C=C(N3CCC4(CC3)CNC(=O)C4)CC1CC2.CCOC(=O)N1C2C=C(N3CCCC4(CC3)CNC(=O)C4)CC1CC2.COC(=O)N1C2C=C(N3CCC4(CC3)CNC(=O)C4)CC1CC2.O=C1CC2(CCN(C3=CC4CCC(C3)N4C(=O)OCCF)CC2)CN1
• InChI: InChI=1S/C20H27N3O3.C19H29N3O3.C19H25N3O3.C18H26FN3O3.C18H27N3O3.C17H25N3O3/c1-2-3-10-26-19(25)23-15-4-5-16(23)12-17(11-15)22-8-6-20(7-9-22)13-18(24)21-14-20;1-2-25-18(24)22-14-4-5-15(22)11-16(10-14)21-8-3-6-19(7-9-21)12-17(23)20-13-19;1-2-9-25-18(24)22-14-3-4-15(22)11-16(10-14)21-7-5-19(6-8-21)12-17(23)20-13-19;19-5-8-25-17(24)22-13-1-2-14(22)10-15(9-13)21-6-3-18(4-7-21)11-16(23)20-12-18;1-2-24-17(23)21-13-3-4-14(21)10-15(9-13)20-7-5-18(6-8-20)11-16(22)19-12-18;1-23-16(22)20-12-2-3-13(20)9-14(8-12)19-6-4-17(5-7-19)10-15(21)18-11-17/h11,15-16H,4-10,12-14H2,1H3,(H,21,24);10,14-15H,2-9,11-13H2,1H3,(H,20,23);1,10,14-15H,3-9,11-13H2,(H,20,23);9,13-14H,1-8,10-12H2,(H,20,23);9,13-14H,2-8,10-12H2,1H3,(H,19,22);8,12-13H,2-7,9-11H2,1H3,(H,18,21)
• InChIKey: ZRRIZPKQUIHWCB-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 371.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2052.60
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 162201764) is but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is C#CCOC(=O)N1C2C=C(N3CCC4(CC3)CNC(=O)C4)CC1CC2.CC#CCOC(=O)N1C2C=C(N3CCC4(CC3)CNC(=O)C4)CC1CC2.CCOC(=O)N1C2C=C(N3CCC4(CC3)CNC(=O)C4)CC1CC2.CCOC(=O)N1C2C=C(N3CCCC4(CC3)CNC(=O)C4)CC1CC2.COC(=O)N1C2C=C(N3CCC4(CC3)CNC(=O)C4)CC1CC2.O=C1CC2(CCN(C3=CC4CCC(C3)N4C(=O)OCCF)CC2)CN1.

What is the InChIKey of but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is ZRRIZPKQUIHWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.C19H29N3O3.C19H25N3O3.C18H26FN3O3.C18H27N3O3.C17H25N3O3/c1-2-3-10-26-19(25)23-15-4-5-16(23)12-17(11-15)22-8-6-20(7-9-22)13-18(24)21-14-20;1-2-25-18(24)22-14-4-5-15(22)11-16(10-14)21-8-3-6-19(7-9-21)12-17(23)20-13-19;1-2-9-25-18(24)22-14-3-4-15(22)11-16(10-14)21-7-5-19(6-8-21)12-17(23)20-13-19;19-5-8-25-17(24)22-13-1-2-14(22)10-15(9-13)21-6-3-18(4-7-21)11-16(23)20-12-18;1-2-24-17(23)21-13-3-4-14(21)10-15(9-13)20-7-5-18(6-8-20)11-16(22)19-12-18;1-23-16(22)20-12-2-3-13(20)9-14(8-12)19-6-4-17(5-7-19)10-15(21)18-11-17/h11,15-16H,4-10,12-14H2,1H3,(H,21,24);10,14-15H,2-9,11-13H2,1H3,(H,20,23);1,10,14-15H,3-9,11-13H2,(H,20,23);9,13-14H,1-8,10-12H2,(H,20,23);9,13-14H,2-8,10-12H2,1H3,(H,19,22);8,12-13H,2-7,9-11H2,1H3,(H,18,21).

What are the key properties of but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 2052.60 g/mol, XLogP of 10.76, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2-fluoroethyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;methyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;prop-2-ynyl 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 162201764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).