[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C27H36F3N3O5 — CID 135237203

About [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135237203) has the molecular formula C27H36F3N3O5 and a molecular weight of 539.60 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 135237203
• Molecular Formula: C27H36F3N3O5
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.26
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(n2cc(C(C)(C)C)cn2)CO3)C(F)(F)F)cc1
• InChI: InChI=1S/C27H36F3N3O5/c1-25(2,3)20-14-31-33(15-20)21-13-26(37-17-21)9-11-32(12-10-26)24(34)38-23(27(28,29)30)18-36-16-19-5-7-22(35-4)8-6-19/h5-8,14-15,21,23H,9-13,16-18H2,1-4H3/t21?,23-/m1/s1
• InChIKey: KQRXQOWSEIZGRH-JFGZAKSSSA-N
• XLogP: 5.27
• TPSA: 75.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135237203) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(n2cc(C(C)(C)C)cn2)CO3)C(F)(F)F)cc1.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is KQRXQOWSEIZGRH-JFGZAKSSSA-N. The full InChI is InChI=1S/C27H36F3N3O5/c1-25(2,3)20-14-31-33(15-20)21-13-26(37-17-21)9-11-32(12-10-26)24(34)38-23(27(28,29)30)18-36-16-19-5-7-22(35-4)8-6-19/h5-8,14-15,21,23H,9-13,16-18H2,1-4H3/t21?,23-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 539.60 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(4-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135237203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).