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

C13H21F3N2O4 — CID 149345704

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCNC1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1
InChIInChI=1S/C13H21F3N2O4/c1-17-9-6-12(21-8-9)2-4-18(5-3-12)11(20)22-10(7-19)13(14,15)16/h9-10,17,19H,2-8H2,1H3/t9?,10-/m1/s1
InChIKeyYFAOCGQXRQPPDU-QVDQXJPCSA-N
MW326.32 g/mol
LogP0.89
Rot. Bonds3

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 149345704) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID149345704
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCNC1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1
InChIInChI=1S/C13H21F3N2O4/c1-17-9-6-12(21-8-9)2-4-18(5-3-12)11(20)22-10(7-19)13(14,15)16/h9-10,17,19H,2-8H2,1H3/t9?,10-/m1/s1
InChIKeyYFAOCGQXRQPPDU-QVDQXJPCSA-N
XLogP0.89
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-amino-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146688522
[(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
[(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
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
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] (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502756
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[benzoyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502877
[(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
[(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-[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
tert-butyl 3-(ethylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170119756

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 149345704) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-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-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CNC1COC2(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-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is YFAOCGQXRQPPDU-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-17-9-6-12(21-8-9)2-4-18(5-3-12)11(20)22-10(7-19)13(14,15)16/h9-10,17,19H,2-8H2,1H3/t9?,10-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 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-(methylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 149345704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).