(E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one

C12H20N2O2 — CID 165456799

IUPAC(E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCOC2(CCNCC2)C1
InChIInChI=1S/C12H20N2O2/c1-2-3-11(15)14-8-9-16-12(10-14)4-6-13-7-5-12/h2-3,13H,4-10H2,1H3/b3-2+
InChIKeyVBYAKAFJSZIVLN-NSCUHMNNSA-N
MW224.30 g/mol
LogP0.54
Rot. Bonds1

About (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one

(E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one (PubChem CID 165456799) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one
PubChem CID165456799
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCOC2(CCNCC2)C1
InChIInChI=1S/C12H20N2O2/c1-2-3-11(15)14-8-9-16-12(10-14)4-6-13-7-5-12/h2-3,13H,4-10H2,1H3/b3-2+
InChIKeyVBYAKAFJSZIVLN-NSCUHMNNSA-N
XLogP0.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
CID 97449218
(2-chlorophenyl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 97449217
(2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;hydrochloride
CID 67291637
ethane;(E)-1-morpholin-4-ylbut-2-en-1-one
CID 143019024
N-(2-tert-butylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 172894919
(2-ethyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 58168456
(E)-4-(6-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxobut-2-enoic acid
CID 121202328
(E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid
CID 129496364
(2,2-dimethylmorpholin-4-yl)-(4-methylpiperidin-4-yl)methanone
CID 63121830
1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-[4-(1,2,4-triazol-4-yl)phenyl]ethanone
CID 154870166
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-oxa-4-azaspiro[5.5]undecan-4-yl)-4-(2,2,2-trifluoroethoxy)but-2-en-1-one
CID 126823999

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one (CID 165456799) is (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one is C/C=C/C(=O)N1CCOC2(CCNCC2)C1.
What is the InChIKey of (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one?
The InChIKey is VBYAKAFJSZIVLN-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-3-11(15)14-8-9-16-12(10-14)4-6-13-7-5-12/h2-3,13H,4-10H2,1H3/b3-2+.
What are the key properties of (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one?
(E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)but-2-en-1-one is sourced from PubChem (CID 165456799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).