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

C20H25F3N2O5 — CID 126502877

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C(=O)c1ccccc1)C1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1
InChIInChI=1S/C20H25F3N2O5/c1-24(17(27)14-5-3-2-4-6-14)15-11-19(29-13-15)7-9-25(10-8-19)18(28)30-16(12-26)20(21,22)23/h2-6,15-16,26H,7-13H2,1H3/t15?,16-/m1/s1
InChIKeyNIUPSXXZONXSQV-OEMAIJDKSA-N
MW430.42 g/mol
LogP2.44
Rot. Bonds4

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502877) has the molecular formula C20H25F3N2O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502877
Molecular FormulaC20H25F3N2O5
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C(=O)c1ccccc1)C1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1
InChIInChI=1S/C20H25F3N2O5/c1-24(17(27)14-5-3-2-4-6-14)15-11-19(29-13-15)7-9-25(10-8-19)18(28)30-16(12-26)20(21,22)23/h2-6,15-16,26H,7-13H2,1H3/t15?,16-/m1/s1
InChIKeyNIUPSXXZONXSQV-OEMAIJDKSA-N
XLogP2.44
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502756
methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[cyclopropylsulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 160942693
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502924
[(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
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[methyl(pyridin-3-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502901
cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium
CID 162618206
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 149345704
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-amino-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146688522
[2-[3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]oxy-3,3,3-trifluoropropyl] phosphate
CID 154504784
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237184
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251172
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506296

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502877) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)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] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN(C(=O)c1ccccc1)C1COC2(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] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is NIUPSXXZONXSQV-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H25F3N2O5/c1-24(17(27)14-5-3-2-4-6-14)15-11-19(29-13-15)7-9-25(10-8-19)18(28)30-16(12-26)20(21,22)23/h2-6,15-16,26H,7-13H2,1H3/t15?,16-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).