3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one

C12H19F3N2O3 — CID 162633565

IUPAC3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
SMILESCN1CCOC2(CCN(C(=O)C(O)C(F)(F)F)CC2)C1
InChIInChI=1S/C12H19F3N2O3/c1-16-6-7-20-11(8-16)2-4-17(5-3-11)10(19)9(18)12(13,14)15/h9,18H,2-8H2,1H3
InChIKeyVNLKDGLVZOHBOF-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.23
Rot. Bonds1

About 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one

3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one (PubChem CID 162633565) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
PubChem CID162633565
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
SMILESCN1CCOC2(CCN(C(=O)C(O)C(F)(F)F)CC2)C1
InChIInChI=1S/C12H19F3N2O3/c1-16-6-7-20-11(8-16)2-4-17(5-3-11)10(19)9(18)12(13,14)15/h9,18H,2-8H2,1H3
InChIKeyVNLKDGLVZOHBOF-UHFFFAOYSA-N
XLogP0.23
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10927128, Example 60
CID 135332708
US10927128, Example 7
CID 135332788
US10927128, Example 4
CID 135332804
US10927128, Example 66
CID 135332746
US10927128, Example 79
CID 135374785
(2R)-3,3,3-trifluoro-2-hydroxy-1-(4-propan-2-yloxypiperidin-1-yl)propan-1-one
CID 68267294
(2S)-3,3,3-trifluoro-2-hydroxy-1-(4-propan-2-yloxypiperidin-1-yl)propan-1-one
CID 68267303
2-Methoxycarbonyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 68291959
(2R)-1-(4-ethoxypiperidin-1-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one
CID 68378157
4-(2,2,2-Trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 87342963
4-(2,2-Difluoroethyl)-2-propanoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 88924360
(2R)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxypropan-1-one
CID 121261775

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one (CID 162633565) is 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one is CN1CCOC2(CCN(C(=O)C(O)C(F)(F)F)CC2)C1.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one?
The InChIKey is VNLKDGLVZOHBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-16-6-7-20-11(8-16)2-4-17(5-3-11)10(19)9(18)12(13,14)15/h9,18H,2-8H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one?
3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one has a molecular weight of 296.29 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)propan-1-one is sourced from PubChem (CID 162633565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).