ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate

C17H27N3O5 — CID 2578452

IUPACethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C17H27N3O5/c1-2-25-14(22)8-7-11-18-13(21)12-20-15(23)17(19-16(20)24)9-5-3-4-6-10-17/h2-12H2,1H3,(H,18,21)(H,19,24)
InChIKeyUMIAKJOLTKZZQF-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.09
Rot. Bonds7

About ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate

ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate (PubChem CID 2578452) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate
PubChem CID2578452
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nameethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O
InChIInChI=1S/C17H27N3O5/c1-2-25-14(22)8-7-11-18-13(21)12-20-15(23)17(19-16(20)24)9-5-3-4-6-10-17/h2-12H2,1H3,(H,18,21)(H,19,24)
InChIKeyUMIAKJOLTKZZQF-UHFFFAOYSA-N
XLogP1.09
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.09
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

2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(2-methoxyethyl)acetamide
CID 2088946
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-ethylacetamide
CID 2394115
Ethyl 1-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperidine-4-carboxylate
CID 2495014
Ethyl 1-[(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)methyl]piperidine-4-carboxylate
CID 17441739
Ethyl 4-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)butanoate;hydrochloride
CID 159190
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(3-methylbutyl)acetamide
CID 2701771
N-[2-(dimethylamino)-2-oxoethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methylacetamide
CID 9362019
Methyl 3-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-(2-methylpropyl)amino]propanoate
CID 45912440
4-(7,7,9,9-Tetramethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)butyl decanoate
CID 68124957
Ethyl 10-[2-(2,5-dioxoimidazolidin-4-yl)ethyl]-8-propyltetradecanoate
CID 70510315
Ethyl 10-[2-(2,4-dioxoimidazolidin-1-yl)ethyl]-8-propyltetradecanoate
CID 70510317
Ethyl 4-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)butanoate
CID 159191

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate (CID 2578452) is ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O.
What is the InChIKey of ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate?
The InChIKey is UMIAKJOLTKZZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-2-25-14(22)8-7-11-18-13(21)12-20-15(23)17(19-16(20)24)9-5-3-4-6-10-17/h2-12H2,1H3,(H,18,21)(H,19,24).
What are the key properties of ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate?
ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate has a molecular weight of 353.42 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]butanoate is sourced from PubChem (CID 2578452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).