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

C28H36F6N2O6 — CID 157290438

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

2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157290438) has the molecular formula C28H36F6N2O6 and a molecular weight of 610.59 g/mol. Its IUPAC name is 2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157290438
• Molecular Formula: C28H36F6N2O6
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.25
• IUPAC Name: 2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(C)(C)C(=O)O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34N2O2.2C2HF3O2/c1-4-18(10-17-8-6-5-7-9-17)20-11-21(20)25-19-12-24(13-19)15-26(16-24)14-23(2,3)22(27)28;2*3-2(4,5)1(6)7/h5-10,19-21,25H,4,11-16H2,1-3H3,(H,27,28);2*(H,6,7)/b18-10+;;/t20-,21+;;/m0../s1
• InChIKey: KQRUDKDSPRTZHV-ZXLXGYSWSA-N
• XLogP: 5.30
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 157290438) is 2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(C)(C)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-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KQRUDKDSPRTZHV-ZXLXGYSWSA-N. The full InChI is InChI=1S/C24H34N2O2.2C2HF3O2/c1-4-18(10-17-8-6-5-7-9-17)20-11-21(20)25-19-12-24(13-19)15-26(16-24)14-23(2,3)22(27)28;2*3-2(4,5)1(6)7/h5-10,19-21,25H,4,11-16H2,1-3H3,(H,27,28);2*(H,6,7)/b18-10+;;/t20-,21+;;/m0../s1.

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

2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 610.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157290438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).