N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid

C24H30F3N3O6 — CID 66940054

About N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid

N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid (PubChem CID 66940054) has the molecular formula C24H30F3N3O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid.

Molecular Properties

• Compound Name: N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid
• PubChem CID: 66940054
• Molecular Formula: C24H30F3N3O6
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.21
• IUPAC Name: N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid
• SMILES: CC(=O)NCCC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C20H26F3N3O2.C4H4O4/c1-11(27)25-5-4-20(28)26-14-2-3-15(26)7-13(6-14)19(24)9-12-8-17(22)18(23)10-16(12)21;5-3(6)1-2-4(7)8/h8,10,13-15,19H,2-7,9,24H2,1H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13?,14-,15+,19-;/m1./s1
• InChIKey: GTWVMJHDWNNLFJ-SVGORMGXSA-N
• XLogP: 1.98
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid?

The IUPAC name of N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid (CID 66940054) is N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid.

What is the SMILES notation for N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid?

The canonical SMILES for N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid is CC(=O)NCCC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.O=C(O)/C=C\C(=O)O.

What is the InChIKey of N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid?

The InChIKey is GTWVMJHDWNNLFJ-SVGORMGXSA-N. The full InChI is InChI=1S/C20H26F3N3O2.C4H4O4/c1-11(27)25-5-4-20(28)26-14-2-3-15(26)7-13(6-14)19(24)9-12-8-17(22)18(23)10-16(12)21;5-3(6)1-2-4(7)8/h8,10,13-15,19H,2-7,9,24H2,1H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13?,14-,15+,19-;/m1./s1.

What are the key properties of N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid?

N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid has a molecular weight of 513.51 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 66940054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).