butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate

C14H23N3O4 — CID 82098553

IUPACbutyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate
SMILESCCCCOC(=O)C(C)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C14H23N3O4/c1-3-4-9-21-11(18)10(2)17-7-5-14(6-8-17)12(19)15-13(20)16-14/h10H,3-9H2,1-2H3,(H2,15,16,19,20)
InChIKeyJOUHBHLMHWEASW-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.39
Rot. Bonds5

About butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate

butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate (PubChem CID 82098553) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate
PubChem CID82098553
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Namebutyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate
SMILESCCCCOC(=O)C(C)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C14H23N3O4/c1-3-4-9-21-11(18)10(2)17-7-5-14(6-8-17)12(19)15-13(20)16-14/h10H,3-9H2,1-2H3,(H2,15,16,19,20)
InChIKeyJOUHBHLMHWEASW-UHFFFAOYSA-N
XLogP0.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-nonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82098593
8-(1-oxo-1-phenylpropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82098584
8-butanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109419
8-(2-amino-2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 79814900
N-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 55023657
8-[2-(methylamino)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 54873032
7-(2-propoxyacetyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 113239192
7-(3-amino-2-methoxypropanoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 106113360
8-(4-aminobutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 54873031
2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N,N-diethylacetamide
CID 82098540
N,N-diethyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxamide
CID 78996102
butyl 2-(3-hydroxypiperidin-1-yl)propanoate
CID 111461830

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate?
The IUPAC name of butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate (CID 82098553) is butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate.
What is the SMILES notation for butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate?
The canonical SMILES for butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate is CCCCOC(=O)C(C)N1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate?
The InChIKey is JOUHBHLMHWEASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-3-4-9-21-11(18)10(2)17-7-5-14(6-8-17)12(19)15-13(20)16-14/h10H,3-9H2,1-2H3,(H2,15,16,19,20).
What are the key properties of butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate?
butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate has a molecular weight of 297.36 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoate is sourced from PubChem (CID 82098553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).