tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate

C16H26N4O6 — CID 167931999

IUPACtert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1Cn2c(n[nH]c2=O)CN1CC(O)C1(O)CCOC1
InChIInChI=1S/C16H26N4O6/c1-15(2,3)26-13(22)10-6-20-12(17-18-14(20)23)8-19(10)7-11(21)16(24)4-5-25-9-16/h10-11,21,24H,4-9H2,1-3H3,(H,18,23)
InChIKeyJDMYSLIHNKLYSV-UHFFFAOYSA-N
MW370.41 g/mol
LogP-1.39
Rot. Bonds4

About tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate

tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate (PubChem CID 167931999) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
PubChem CID167931999
Molecular FormulaC16H26N4O6
Molecular Weight370.41 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
SMILESCC(C)(C)OC(=O)C1Cn2c(n[nH]c2=O)CN1CC(O)C1(O)CCOC1
InChIInChI=1S/C16H26N4O6/c1-15(2,3)26-13(22)10-6-20-12(17-18-14(20)23)8-19(10)7-11(21)16(24)4-5-25-9-16/h10-11,21,24H,4-9H2,1-3H3,(H,18,23)
InChIKeyJDMYSLIHNKLYSV-UHFFFAOYSA-N
XLogP-1.39
TPSA129.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The IUPAC name of tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate (CID 167931999) is tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The canonical SMILES for tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate is CC(C)(C)OC(=O)C1Cn2c(n[nH]c2=O)CN1CC(O)C1(O)CCOC1.
What is the InChIKey of tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
The InChIKey is JDMYSLIHNKLYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O6/c1-15(2,3)26-13(22)10-6-20-12(17-18-14(20)23)8-19(10)7-11(21)16(24)4-5-25-9-16/h10-11,21,24H,4-9H2,1-3H3,(H,18,23).
What are the key properties of tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate?
tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate has a molecular weight of 370.41 g/mol, XLogP of -1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-hydroxy-2-(3-hydroxyoxolan-3-yl)ethyl]-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate is sourced from PubChem (CID 167931999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).