ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate

C12H18N2O5 — CID 4558728

IUPACethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate
SMILESCCCCN1C(=O)CC(=O)N(CC(=O)OCC)C1=O
InChIInChI=1S/C12H18N2O5/c1-3-5-6-13-9(15)7-10(16)14(12(13)18)8-11(17)19-4-2/h3-8H2,1-2H3
InChIKeyGZIPBIGNKDIXBR-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.53
Rot. Bonds6

About ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate

ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate (PubChem CID 4558728) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate
PubChem CID4558728
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Nameethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate
SMILESCCCCN1C(=O)CC(=O)N(CC(=O)OCC)C1=O
InChIInChI=1S/C12H18N2O5/c1-3-5-6-13-9(15)7-10(16)14(12(13)18)8-11(17)19-4-2/h3-8H2,1-2H3
InChIKeyGZIPBIGNKDIXBR-UHFFFAOYSA-N
XLogP0.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The IUPAC name of ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate (CID 4558728) is ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate is CCCCN1C(=O)CC(=O)N(CC(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The InChIKey is GZIPBIGNKDIXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-5-6-13-9(15)7-10(16)14(12(13)18)8-11(17)19-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate has a molecular weight of 270.28 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate is sourced from PubChem (CID 4558728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).