2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid)

C26H34F6N2O6 — CID 139465157

About 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid)

2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139465157) has the molecular formula C26H34F6N2O6 and a molecular weight of 584.55 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]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid).

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]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 139465157
• Molecular Formula: C26H34F6N2O6
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.23
• IUPAC Name: 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(CO)CO)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H32N2O2.2C2HF3O2/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19(12-25)13-26;2*3-2(4,5)1(6)7/h3-8,18-21,23,25-26H,2,9-15H2,1H3;2*(H,6,7)/b17-8+;;/t20-,21+;;/m0../s1
• InChIKey: XVYFIDDGCMJRHO-LNOOWUOUSA-N
• XLogP: 3.54
• TPSA: 130.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
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]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid)?

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]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid) (CID 139465157) is 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid).

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]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid)?

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]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(CO)CO)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XVYFIDDGCMJRHO-LNOOWUOUSA-N. The full InChI is InChI=1S/C22H32N2O2.2C2HF3O2/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19(12-25)13-26;2*3-2(4,5)1(6)7/h3-8,18-21,23,25-26H,2,9-15H2,1H3;2*(H,6,7)/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]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid)?

2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 5 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]propane-1,3-diol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 139465157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).