1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H23F3N2O3 — CID 121350397

IUPAC1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCOCC23CCNCC3)cc1
InChIInChI=1S/C15H22N2O.C2HF3O2/c1-2-4-14(5-3-1)12-17-10-11-18-13-15(17)6-8-16-9-7-15;3-2(4,5)1(6)7/h1-5,16H,6-13H2;(H,6,7)
InChIKeyUZTNLTFXRKAFJB-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.27
Rot. Bonds2

About 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 121350397) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID121350397
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCOCC23CCNCC3)cc1
InChIInChI=1S/C15H22N2O.C2HF3O2/c1-2-4-14(5-3-1)12-17-10-11-18-13-15(17)6-8-16-9-7-15;3-2(4,5)1(6)7/h1-5,16H,6-13H2;(H,6,7)
InChIKeyUZTNLTFXRKAFJB-UHFFFAOYSA-N
XLogP2.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Butyl-4-amino-1-benzyl piperidine-4-carboxylate
CID 3044638
Ethyl 2-((1-benzylpiperidin-4-yl)amino)acetate
CID 11150075
1-[4-[(4-Fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743487
9-[(4-Fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744256
9-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744439
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118745125
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
CID 118745127
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 118745128
Cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745150
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 118745151
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745445
N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746777

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 121350397) is 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCOCC23CCNCC3)cc1.
What is the InChIKey of 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is UZTNLTFXRKAFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C2HF3O2/c1-2-4-14(5-3-1)12-17-10-11-18-13-15(17)6-8-16-9-7-15;3-2(4,5)1(6)7/h1-5,16H,6-13H2;(H,6,7).
What are the key properties of 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 360.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121350397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).