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

C29H40F6N2O7S — CID 159486025

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

2-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159486025) has the molecular formula C29H40F6N2O7S and a molecular weight of 674.70 g/mol. Its IUPAC name is 2-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-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-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159486025
• Molecular Formula: C29H40F6N2O7S
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.25
• IUPAC Name: 2-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-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(CCCS(=O)(=O)CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H38N2O3S.2C2HF3O2/c1-3-21(14-20-8-5-4-6-9-20)23-15-24(23)26-22-16-25(17-22)18-27(19-25)10-7-12-31(28,29)13-11-30-2;2*3-2(4,5)1(6)7/h4-6,8-9,14,22-24,26H,3,7,10-13,15-19H2,1-2H3;2*(H,6,7)/b21-14+;;/t23-,24+;;/m1../s1
• InChIKey: QZURLPQPARJDQO-NQXNZXSASA-N
• XLogP: 4.64
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-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-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 159486025) is 2-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-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-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-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-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-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(CCCS(=O)(=O)CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-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 QZURLPQPARJDQO-NQXNZXSASA-N. The full InChI is InChI=1S/C25H38N2O3S.2C2HF3O2/c1-3-21(14-20-8-5-4-6-9-20)23-15-24(23)26-22-16-25(17-22)18-27(19-25)10-7-12-31(28,29)13-11-30-2;2*3-2(4,5)1(6)7/h4-6,8-9,14,22-24,26H,3,7,10-13,15-19H2,1-2H3;2*(H,6,7)/b21-14+;;/t23-,24+;;/m1../s1.

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

2-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-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 674.70 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1S,2R)-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 159486025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).