cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid

C16H23F3N2O4 — CID 155837038

IUPACcyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC=CC1)N1CCOC2(CCCNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2.C2HF3O2/c17-13(12-4-1-2-5-12)16-8-9-18-14(11-16)6-3-7-15-10-14;3-2(4,5)1(6)7/h1-2,12,15H,3-11H2;(H,6,7)
InChIKeyXAUQTUPIAUWVNX-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.57
Rot. Bonds1

About cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid

cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155837038) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155837038
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Namecyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC=CC1)N1CCOC2(CCCNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2.C2HF3O2/c17-13(12-4-1-2-5-12)16-8-9-18-14(11-16)6-3-7-15-10-14;3-2(4,5)1(6)7/h1-2,12,15H,3-11H2;(H,6,7)
InChIKeyXAUQTUPIAUWVNX-UHFFFAOYSA-N
XLogP1.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-cyclopentyl-1-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethanone;hydrochloride
CID 155856169
N-propan-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 118738752
6-oxa-9-azaspiro[4.5]decan-9-yl-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 97232339
6-oxa-9-azaspiro[4.5]decan-9-yl-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 97232340
5-oxa-2,8-diazaspiro[3.5]nonan-8-yl(oxolan-3-yl)methanone
CID 131651947
5-oxa-2,8-diazaspiro[3.5]nonan-8-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 167920471
cyclopropyl-[3-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)piperidin-1-yl]methanone
CID 102553114
1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 22507707
1,8-diazaspiro[3.5]nonan-1-yl(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850161
1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-(5-propan-2-yl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742789
(1,1-dioxothian-3-yl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone
CID 122134875
3,3-difluoropiperidine;2,2,2-trifluoroacetic acid
CID 174927195

Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155837038) is cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CC=CC1)N1CCOC2(CCCNC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XAUQTUPIAUWVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.C2HF3O2/c17-13(12-4-1-2-5-12)16-8-9-18-14(11-16)6-3-7-15-10-14;3-2(4,5)1(6)7/h1-2,12,15H,3-11H2;(H,6,7).
What are the key properties of cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 364.36 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-yl(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).