1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C18H26F6N2O4 — CID 135251286

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C(=O)C(C)(C)C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1
InChIInChI=1S/C18H26F6N2O4/c1-15(2,3)13(27)25(4)11-9-16(29-10-11)5-7-26(8-6-16)14(28)30-12(17(19,20)21)18(22,23)24/h11-12H,5-10H2,1-4H3
InChIKeyYCJVVNWGXWNEKV-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.74
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251286) has the molecular formula C18H26F6N2O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251286
Molecular FormulaC18H26F6N2O4
Molecular Weight448.40 g/mol
Exact Mass448.18
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C(=O)C(C)(C)C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1
InChIInChI=1S/C18H26F6N2O4/c1-15(2,3)13(27)25(4)11-9-16(29-10-11)5-7-26(8-6-16)14(28)30-12(17(19,20)21)18(22,23)24/h11-12H,5-10H2,1-4H3
InChIKeyYCJVVNWGXWNEKV-UHFFFAOYSA-N
XLogP3.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135251286) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN(C(=O)C(C)(C)C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is YCJVVNWGXWNEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6N2O4/c1-15(2,3)13(27)25(4)11-9-16(29-10-11)5-7-26(8-6-16)14(28)30-12(17(19,20)21)18(22,23)24/h11-12H,5-10H2,1-4H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 448.40 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2,2-dimethylpropanoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).