1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one

C15H22F3NO3 — CID 126823999

IUPAC1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one
SMILESO=C(C=CCOCC(F)(F)F)N1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H22F3NO3/c16-15(17,18)12-21-9-4-5-13(20)19-8-10-22-14(11-19)6-2-1-3-7-14/h4-5H,1-3,6-12H2
InChIKeyVVSSDXJWJDIPTG-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.68
Rot. Bonds4

About 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one

1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one (PubChem CID 126823999) has the molecular formula C15H22F3NO3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one.

Molecular Properties

Compound Name1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one
PubChem CID126823999
Molecular FormulaC15H22F3NO3
Molecular Weight321.34 g/mol
Exact Mass321.16
IUPAC Name1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one
SMILESO=C(C=CCOCC(F)(F)F)N1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H22F3NO3/c16-15(17,18)12-21-9-4-5-13(20)19-8-10-22-14(11-19)6-2-1-3-7-14/h4-5H,1-3,6-12H2
InChIKeyVVSSDXJWJDIPTG-UHFFFAOYSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one?
The IUPAC name of 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one (CID 126823999) is 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one.
What is the SMILES notation for 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one?
The canonical SMILES for 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one is O=C(C=CCOCC(F)(F)F)N1CCOC2(CCCCC2)C1.
What is the InChIKey of 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one?
The InChIKey is VVSSDXJWJDIPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO3/c16-15(17,18)12-21-9-4-5-13(20)19-8-10-22-14(11-19)6-2-1-3-7-14/h4-5H,1-3,6-12H2.
What are the key properties of 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one?
1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one has a molecular weight of 321.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one is sourced from PubChem (CID 126823999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).