tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C27H36F3N3O4 — CID 158028044

About tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 158028044) has the molecular formula C27H36F3N3O4 and a molecular weight of 523.60 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 158028044
• Molecular Formula: C27H36F3N3O4
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.27
• IUPAC Name: tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: C=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C(=O)OC(C)(C)C)[C@@H]1C2
• InChI: InChI=1S/C27H36F3N3O4/c1-7-8-9-10-23(35)32(6)16-26-14-19(33(22(26)15-26)24(36)37-25(3,4)5)20(34)13-18-17(2)11-12-21(31-18)27(28,29)30/h7,11-12,19,22H,1,8-10,13-16H2,2-6H3/t19-,22+,26-/m0/s1
• InChIKey: GSCUJTSHBIGPJF-WSNOQYBDSA-N
• XLogP: 5.10
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 158028044) is tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3nc(C(F)(F)F)ccc3C)N(C(=O)OC(C)(C)C)[C@@H]1C2.

What is the InChIKey of tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is GSCUJTSHBIGPJF-WSNOQYBDSA-N. The full InChI is InChI=1S/C27H36F3N3O4/c1-7-8-9-10-23(35)32(6)16-26-14-19(33(22(26)15-26)24(36)37-25(3,4)5)20(34)13-18-17(2)11-12-21(31-18)27(28,29)30/h7,11-12,19,22H,1,8-10,13-16H2,2-6H3/t19-,22+,26-/m0/s1.

What are the key properties of tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 523.60 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-5-[[hex-5-enoyl(methyl)amino]methyl]-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 158028044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).