[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C19H29F3N4O4 — CID 155474479

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 155474479) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 155474479
• Molecular Formula: C19H29F3N4O4
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.21
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: CN(CCc1cnn(C)c1)[C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1
• InChI: InChI=1S/C19H29F3N4O4/c1-24(6-3-14-10-23-25(2)11-14)15-9-18(29-13-15)4-7-26(8-5-18)17(28)30-16(12-27)19(20,21)22/h10-11,15-16,27H,3-9,12-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GILQAMGLOMBRBR-HZPDHXFCSA-N
• XLogP: 1.58
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 155474479) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN(CCc1cnn(C)c1)[C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is GILQAMGLOMBRBR-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H29F3N4O4/c1-24(6-3-14-10-23-25(2)11-14)15-9-18(29-13-15)4-7-26(8-5-18)17(28)30-16(12-27)19(20,21)22/h10-11,15-16,27H,3-9,12-13H2,1-2H3/t15-,16-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 434.46 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155474479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).