tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate

C9H15N3O4 — CID 10889691

IUPACtert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C9H15N3O4/c1-9(2,3)16-6(13)4-5-12-7(14)10-11-8(12)15/h4-5H2,1-3H3,(H,10,14)(H,11,15)
InChIKeyVTNDFTPPNZEFCC-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.40
Rot. Bonds3

About tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate

tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate (PubChem CID 10889691) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
PubChem CID10889691
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Nametert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C9H15N3O4/c1-9(2,3)16-6(13)4-5-12-7(14)10-11-8(12)15/h4-5H2,1-3H3,(H,10,14)(H,11,15)
InChIKeyVTNDFTPPNZEFCC-UHFFFAOYSA-N
XLogP-0.40
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 176986802
tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate
CID 116662713
tert-butyl 3-(4-oxo-1-pyridinyl)propanoate
CID 116662692
tert-butyl 3-(5-bromo-4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 116662769
tert-butyl 3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoate
CID 116662742
ditert-butyl pentanedioate
CID 3016405
1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid
CID 169049364
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 158875764
tert-butyl 3-(5-methylpyrazol-1-yl)propanoate
CID 116662728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate?
The IUPAC name of tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate (CID 10889691) is tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate?
The canonical SMILES for tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate is CC(C)(C)OC(=O)CCn1c(=O)[nH][nH]c1=O.
What is the InChIKey of tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate?
The InChIKey is VTNDFTPPNZEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-9(2,3)16-6(13)4-5-12-7(14)10-11-8(12)15/h4-5H2,1-3H3,(H,10,14)(H,11,15).
What are the key properties of tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate?
tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate has a molecular weight of 229.24 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate is sourced from PubChem (CID 10889691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).