[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate

C26H30F6N2O4 — CID 139465158

About [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate

[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate (PubChem CID 139465158) has the molecular formula C26H30F6N2O4 and a molecular weight of 548.52 g/mol. Its IUPAC name is [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
• PubChem CID: 139465158
• Molecular Formula: C26H30F6N2O4
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.21
• IUPAC Name: [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F)C2
• InChI: InChI=1S/C26H30F6N2O4/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)33-18-10-24(11-18)14-34(15-24)19(12-37-22(35)25(27,28)29)13-38-23(36)26(30,31)32/h3-8,18-21,33H,2,9-15H2,1H3/b17-8+/t20-,21+/m0/s1
• InChIKey: UINMUDOBDGLQNB-NMGKINTBSA-N
• XLogP: 4.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate (CID 139465158) is [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F)C2.

What is the InChIKey of [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?

The InChIKey is UINMUDOBDGLQNB-NMGKINTBSA-N. The full InChI is InChI=1S/C26H30F6N2O4/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)33-18-10-24(11-18)14-34(15-24)19(12-37-22(35)25(27,28)29)13-38-23(36)26(30,31)32/h3-8,18-21,33H,2,9-15H2,1H3/b17-8+/t20-,21+/m0/s1.

What are the key properties of [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?

[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate has a molecular weight of 548.52 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139465158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).