4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid

C13H18N2O5 — CID 106528091

IUPAC4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1C(=O)NC2(CCOCC2)C1=O)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-2-9(10(16)17)3-6-15-11(18)13(14-12(15)19)4-7-20-8-5-13/h3H,2,4-8H2,1H3,(H,14,19)(H,16,17)
InChIKeyCSSAWERUURHXJX-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.51
Rot. Bonds4

About 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid

4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid (PubChem CID 106528091) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid
PubChem CID106528091
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1C(=O)NC2(CCOCC2)C1=O)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-2-9(10(16)17)3-6-15-11(18)13(14-12(15)19)4-7-20-8-5-13/h3H,2,4-8H2,1H3,(H,14,19)(H,16,17)
InChIKeyCSSAWERUURHXJX-UHFFFAOYSA-N
XLogP0.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid with MolForge

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Related Compounds

3-butyl-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 78924546
3-ethyl-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 78924545
4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)butanehydrazide
CID 106528283
2-amino-3-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)propanoic acid
CID 106528110
5-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)pentanehydrazide
CID 106528280
3-(3-sulfanylpropyl)-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 106528289
3-(2,3-dihydroxypropyl)-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 103736328
3-[2-(aminomethyl)prop-2-enyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 106528236
3-(3,3-dimethylbutyl)-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 86804220
3-(3-cyclopentyl-2-hydroxypropyl)-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 154743690
4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid
CID 76940516
3-[2-(furan-2-yl)-2-oxoethyl]-8-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 106528215

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid (CID 106528091) is 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid is CCC(=CCN1C(=O)NC2(CCOCC2)C1=O)C(=O)O.
What is the InChIKey of 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid?
The InChIKey is CSSAWERUURHXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-9(10(16)17)3-6-15-11(18)13(14-12(15)19)4-7-20-8-5-13/h3H,2,4-8H2,1H3,(H,14,19)(H,16,17).
What are the key properties of 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid?
4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 106528091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).