2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)

C29H40F6N2O6S — CID 159799488

About 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)

2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159799488) has the molecular formula C29H40F6N2O6S and a molecular weight of 658.70 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159799488
• Molecular Formula: C29H40F6N2O6S
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.25
• IUPAC Name: 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(C)(C)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H38N2O2S.2C2HF3O2/c1-5-20(11-19-9-7-6-8-10-19)22-12-23(22)26-21-13-25(14-21)16-27(17-25)15-24(2,3)18-30(4,28)29;2*3-2(4,5)1(6)7/h6-11,21-23,26H,5,12-18H2,1-4H3;2*(H,6,7)/b20-11+;;/t22-,23+;;/m0../s1
• InChIKey: CXZBWYPHECBQFK-HDDXEWLBSA-N
• XLogP: 5.26
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 159799488) is 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(C)(C)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CXZBWYPHECBQFK-HDDXEWLBSA-N. The full InChI is InChI=1S/C25H38N2O2S.2C2HF3O2/c1-5-20(11-19-9-7-6-8-10-19)22-12-23(22)26-21-13-25(14-21)16-27(17-25)15-24(2,3)18-30(4,28)29;2*3-2(4,5)1(6)7/h6-11,21-23,26H,5,12-18H2,1-4H3;2*(H,6,7)/b20-11+;;/t22-,23+;;/m0../s1.

What are the key properties of 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?

2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 658.70 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159799488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).