1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea

C12H18N4O4 — CID 115949102

IUPAC1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea
SMILESCN(C)C(=O)NCCN1C(=O)NC(=O)C2(CCC2)C1=O
InChIInChI=1S/C12H18N4O4/c1-15(2)10(19)13-6-7-16-9(18)12(4-3-5-12)8(17)14-11(16)20/h3-7H2,1-2H3,(H,13,19)(H,14,17,20)
InChIKeyLDFBTGIAZKBUCF-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.49
Rot. Bonds3

About 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea

1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea (PubChem CID 115949102) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea
PubChem CID115949102
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea
SMILESCN(C)C(=O)NCCN1C(=O)NC(=O)C2(CCC2)C1=O
InChIInChI=1S/C12H18N4O4/c1-15(2)10(19)13-6-7-16-9(18)12(4-3-5-12)8(17)14-11(16)20/h3-7H2,1-2H3,(H,13,19)(H,14,17,20)
InChIKeyLDFBTGIAZKBUCF-UHFFFAOYSA-N
XLogP-0.49
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
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 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea (CID 115949102) is 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea is CN(C)C(=O)NCCN1C(=O)NC(=O)C2(CCC2)C1=O.
What is the InChIKey of 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea?
The InChIKey is LDFBTGIAZKBUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-15(2)10(19)13-6-7-16-9(18)12(4-3-5-12)8(17)14-11(16)20/h3-7H2,1-2H3,(H,13,19)(H,14,17,20).
What are the key properties of 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea?
1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea has a molecular weight of 282.30 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)ethyl]urea is sourced from PubChem (CID 115949102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).