(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate

C8H11N3O5 — CID 68899582

IUPAC(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate
SMILESO=C1NC(=O)C2(CCN(OC(=O)O)CC2)N1
InChIInChI=1S/C8H11N3O5/c12-5-8(10-6(13)9-5)1-3-11(4-2-8)16-7(14)15/h1-4H2,(H,14,15)(H2,9,10,12,13)
InChIKeyAVTWFJXFGHVOEC-UHFFFAOYSA-N
MW229.19 g/mol
LogP-0.73
Rot. Bonds1

About (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate

(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate (PubChem CID 68899582) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate
PubChem CID68899582
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate
SMILESO=C1NC(=O)C2(CCN(OC(=O)O)CC2)N1
InChIInChI=1S/C8H11N3O5/c12-5-8(10-6(13)9-5)1-3-11(4-2-8)16-7(14)15/h1-4H2,(H,14,15)(H2,9,10,12,13)
InChIKeyAVTWFJXFGHVOEC-UHFFFAOYSA-N
XLogP-0.73
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate?
The IUPAC name of (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate (CID 68899582) is (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate.
What is the SMILES notation for (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate?
The canonical SMILES for (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate is O=C1NC(=O)C2(CCN(OC(=O)O)CC2)N1.
What is the InChIKey of (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate?
The InChIKey is AVTWFJXFGHVOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c12-5-8(10-6(13)9-5)1-3-11(4-2-8)16-7(14)15/h1-4H2,(H,14,15)(H2,9,10,12,13).
What are the key properties of (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate?
(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate has a molecular weight of 229.19 g/mol, XLogP of -0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl) hydrogen carbonate is sourced from PubChem (CID 68899582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).