ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate

C9H12N2O5 — CID 86699673

IUPACethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
SMILESCCOC(=O)[C@@H](C)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H12N2O5/c1-3-16-8(14)4(2)5-6(12)10-9(15)11-7(5)13/h4-5H,3H2,1-2H3,(H2,10,11,12,13,15)/t4-/m0/s1
InChIKeyKPDYKNLEHAMTHQ-BYPYZUCNSA-N
MW228.20 g/mol
LogP-0.83
Rot. Bonds3

About ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate

ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate (PubChem CID 86699673) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
PubChem CID86699673
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Nameethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
SMILESCCOC(=O)[C@@H](C)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C9H12N2O5/c1-3-16-8(14)4(2)5-6(12)10-9(15)11-7(5)13/h4-5H,3H2,1-2H3,(H2,10,11,12,13,15)/t4-/m0/s1
InChIKeyKPDYKNLEHAMTHQ-BYPYZUCNSA-N
XLogP-0.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
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 (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate?
The IUPAC name of ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate (CID 86699673) is ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate is CCOC(=O)[C@@H](C)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate?
The InChIKey is KPDYKNLEHAMTHQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-3-16-8(14)4(2)5-6(12)10-9(15)11-7(5)13/h4-5H,3H2,1-2H3,(H2,10,11,12,13,15)/t4-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate?
ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate has a molecular weight of 228.20 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate is sourced from PubChem (CID 86699673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).