2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)

C27H36F6N2O5 — CID 139465161

About 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)

2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139465161) has the molecular formula C27H36F6N2O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 139465161
• Molecular Formula: C27H36F6N2O5
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.25
• IUPAC Name: 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(C)(C)O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H34N2O.2C2HF3O2/c1-4-18(10-17-8-6-5-7-9-17)20-11-21(20)24-19-12-23(13-19)15-25(16-23)14-22(2,3)26;2*3-2(4,5)1(6)7/h5-10,19-21,24,26H,4,11-16H2,1-3H3;2*(H,6,7)/b18-10+;;/t20-,21+;;/m0../s1
• InChIKey: WGJXTDVEEJSZSX-ZXLXGYSWSA-N
• XLogP: 4.96
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 139465161) is 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(C)(C)O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WGJXTDVEEJSZSX-ZXLXGYSWSA-N. The full InChI is InChI=1S/C23H34N2O.2C2HF3O2/c1-4-18(10-17-8-6-5-7-9-17)20-11-21(20)24-19-12-23(13-19)15-25(16-23)14-22(2,3)26;2*3-2(4,5)1(6)7/h5-10,19-21,24,26H,4,11-16H2,1-3H3;2*(H,6,7)/b18-10+;;/t20-,21+;;/m0../s1.

What are the key properties of 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?

2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 139465161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).