1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one

C13H16N2O3 — CID 171550386

IUPAC1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(C)o2)C2(CO2)C1
InChIInChI=1S/C13H16N2O3/c1-3-11(16)14-6-7-15(13(8-14)9-17-13)12-5-4-10(2)18-12/h3-5H,1,6-9H2,2H3
InChIKeyKXMQIZIDETYKDD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.15
Rot. Bonds2

About 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one

1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one (PubChem CID 171550386) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one
PubChem CID171550386
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(C)o2)C2(CO2)C1
InChIInChI=1S/C13H16N2O3/c1-3-11(16)14-6-7-15(13(8-14)9-17-13)12-5-4-10(2)18-12/h3-5H,1,6-9H2,2H3
InChIKeyKXMQIZIDETYKDD-UHFFFAOYSA-N
XLogP1.15
TPSA49.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one
CID 167091633
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CID 172887689
1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one
CID 126824922
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CID 172888950
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CID 174975795
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CID 4198718
1-(5-methylfuran-2-yl)pyrrolidine
CID 59034240
(E)-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 56791910
1-(2-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl)prop-2-en-1-one
CID 176827651
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
CID 170199428
1-piperazin-1-ylprop-2-en-1-one;toluene
CID 160562022

Frequently Asked Questions

What is the IUPAC name of 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one (CID 171550386) is 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc(C)o2)C2(CO2)C1.
What is the InChIKey of 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one?
The InChIKey is KXMQIZIDETYKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-11(16)14-6-7-15(13(8-14)9-17-13)12-5-4-10(2)18-12/h3-5H,1,6-9H2,2H3.
What are the key properties of 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one?
1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one has a molecular weight of 248.28 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(5-methylfuran-2-yl)-1-oxa-5,8-diazaspiro[2.5]octan-5-yl]prop-2-en-1-one is sourced from PubChem (CID 171550386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).