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

C27H31F3N2O7S — CID 126502880

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

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502880) has the molecular formula C27H31F3N2O7S and a molecular weight of 584.61 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(1,1-dioxo-3H-1,2-benzothiazol-2-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-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 126502880
• Molecular Formula: C27H31F3N2O7S
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.18
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(N2Cc4ccccc4S2(=O)=O)CO3)C(F)(F)F)cc1
• InChI: InChI=1S/C27H31F3N2O7S/c1-36-22-8-6-19(7-9-22)16-37-18-24(27(28,29)30)39-25(33)31-12-10-26(11-13-31)14-21(17-38-26)32-15-20-4-2-3-5-23(20)40(32,34)35/h2-9,21,24H,10-18H2,1H3/t21?,24-/m1/s1
• InChIKey: NVIWMHAFLBBHAO-MQNHUJCZSA-N
• XLogP: 4.11
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	4.11
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-(1,1-dioxo-3H-1,2-benzothiazol-2-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-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502880) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(1,1-dioxo-3H-1,2-benzothiazol-2-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-(1,1-dioxo-3H-1,2-benzothiazol-2-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-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(N2Cc4ccccc4S2(=O)=O)CO3)C(F)(F)F)cc1.

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

The InChIKey is NVIWMHAFLBBHAO-MQNHUJCZSA-N. The full InChI is InChI=1S/C27H31F3N2O7S/c1-36-22-8-6-19(7-9-22)16-37-18-24(27(28,29)30)39-25(33)31-12-10-26(11-13-31)14-21(17-38-26)32-15-20-4-2-3-5-23(20)40(32,34)35/h2-9,21,24H,10-18H2,1H3/t21?,24-/m1/s1.

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

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 584.61 g/mol, XLogP of 4.11, 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-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).