8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione

C14H21N3O3 — CID 115946954

IUPAC8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCCN1CCC(CN2C(=O)NC(=O)C3(CCC3)C2=O)C1
InChIInChI=1S/C14H21N3O3/c1-2-16-7-4-10(8-16)9-17-12(19)14(5-3-6-14)11(18)15-13(17)20/h10H,2-9H2,1H3,(H,15,18,20)
InChIKeyCYCZBCSBLPOOBD-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.58
Rot. Bonds3

About 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione

8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione (PubChem CID 115946954) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione.

Molecular Properties

Compound Name8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
PubChem CID115946954
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCCN1CCC(CN2C(=O)NC(=O)C3(CCC3)C2=O)C1
InChIInChI=1S/C14H21N3O3/c1-2-16-7-4-10(8-16)9-17-12(19)14(5-3-6-14)11(18)15-13(17)20/h10H,2-9H2,1H3,(H,15,18,20)
InChIKeyCYCZBCSBLPOOBD-UHFFFAOYSA-N
XLogP0.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The IUPAC name of 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione (CID 115946954) is 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione.
What is the SMILES notation for 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The canonical SMILES for 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione is CCN1CCC(CN2C(=O)NC(=O)C3(CCC3)C2=O)C1.
What is the InChIKey of 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The InChIKey is CYCZBCSBLPOOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-16-7-4-10(8-16)9-17-12(19)14(5-3-6-14)11(18)15-13(17)20/h10H,2-9H2,1H3,(H,15,18,20).
What are the key properties of 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione has a molecular weight of 279.34 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-ethylpyrrolidin-3-yl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione is sourced from PubChem (CID 115946954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).