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

C21H29F3N2O5 — CID 126502893

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

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502893) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-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] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 126502893
• Molecular Formula: C21H29F3N2O5
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.20
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: CN[C@H]1COC2(CCN(C(=O)O[C@H](COCc3ccc(OC)cc3)C(F)(F)F)CC2)C1
• InChI: InChI=1S/C21H29F3N2O5/c1-25-16-11-20(30-13-16)7-9-26(10-8-20)19(27)31-18(21(22,23)24)14-29-12-15-3-5-17(28-2)6-4-15/h3-6,16,18,25H,7-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: PKLKLWCBWNWOND-SJLPKXTDSA-N
• XLogP: 3.12
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-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] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502893) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-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] (3R)-3-(methylamino)-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] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN[C@H]1COC2(CCN(C(=O)O[C@H](COCc3ccc(OC)cc3)C(F)(F)F)CC2)C1.

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

The InChIKey is PKLKLWCBWNWOND-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H29F3N2O5/c1-25-16-11-20(30-13-16)7-9-26(10-8-20)19(27)31-18(21(22,23)24)14-29-12-15-3-5-17(28-2)6-4-15/h3-6,16,18,25H,7-14H2,1-2H3/t16-,18-/m1/s1.

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

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).