5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one

C30H37F3N2O5 — CID 151749854

About 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one

5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 151749854) has the molecular formula C30H37F3N2O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 151749854
• Molecular Formula: C30H37F3N2O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.27
• IUPAC Name: 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: COC(C)(C)COc1ccccc1C1CNC(=O)CC12CCN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2
• InChI: InChI=1S/C30H37F3N2O5/c1-27(2,38-3)20-40-24-13-9-8-12-22(24)23-19-34-25(36)18-28(23)14-16-35(17-15-28)26(37)29(39-4,30(31,32)33)21-10-6-5-7-11-21/h5-13,23H,14-20H2,1-4H3,(H,34,36)/t23?,29-/m1/s1
• InChIKey: ROHHGTUFRAJIED-GJQLDDCUSA-N
• XLogP: 4.81
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (CID 151749854) is 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is COC(C)(C)COc1ccccc1C1CNC(=O)CC12CCN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2.

What is the InChIKey of 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is ROHHGTUFRAJIED-GJQLDDCUSA-N. The full InChI is InChI=1S/C30H37F3N2O5/c1-27(2,38-3)20-40-24-13-9-8-12-22(24)23-19-34-25(36)18-28(23)14-16-35(17-15-28)26(37)29(39-4,30(31,32)33)21-10-6-5-7-11-21/h5-13,23H,14-20H2,1-4H3,(H,34,36)/t23?,29-/m1/s1.

What are the key properties of 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 562.63 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 151749854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).