tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate

C21H30N4O5 — CID 156890168

IUPACtert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate
SMILESCCOC(=O)Cn1nc(C2CN(C(=O)OC(C)(C)C)C2)n2cc(C(C)C)cc2c1=O
InChIInChI=1S/C21H30N4O5/c1-7-29-17(26)12-25-19(27)16-8-14(13(2)3)11-24(16)18(22-25)15-9-23(10-15)20(28)30-21(4,5)6/h8,11,13,15H,7,9-10,12H2,1-6H3
InChIKeyJWDBFJOEGZLIDY-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate

tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate (PubChem CID 156890168) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate
PubChem CID156890168
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate
SMILESCCOC(=O)Cn1nc(C2CN(C(=O)OC(C)(C)C)C2)n2cc(C(C)C)cc2c1=O
InChIInChI=1S/C21H30N4O5/c1-7-29-17(26)12-25-19(27)16-8-14(13(2)3)11-24(16)18(22-25)15-9-23(10-15)20(28)30-21(4,5)6/h8,11,13,15H,7,9-10,12H2,1-6H3
InChIKeyJWDBFJOEGZLIDY-UHFFFAOYSA-N
XLogP2.52
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 166518349
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CID 175863008
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
tert-butyl 3-[(2R)-1-ethoxy-1-oxopropan-2-yl]azetidine-1-carboxylate
CID 97300225
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
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tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate
CID 163370856
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tert-butyl 3-[(2-ethoxy-2-oxoethyl)amino]azetidine-1-carboxylate
CID 63303097
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate (CID 156890168) is tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate is CCOC(=O)Cn1nc(C2CN(C(=O)OC(C)(C)C)C2)n2cc(C(C)C)cc2c1=O.
What is the InChIKey of tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate?
The InChIKey is JWDBFJOEGZLIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-7-29-17(26)12-25-19(27)16-8-14(13(2)3)11-24(16)18(22-25)15-9-23(10-15)20(28)30-21(4,5)6/h8,11,13,15H,7,9-10,12H2,1-6H3.
What are the key properties of tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 156890168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).