tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

C15H25N5O2 — CID 140912443

IUPACtert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
SMILESCC1CNCc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21
InChIInChI=1S/C15H25N5O2/c1-10-8-16-9-12-17-18-13(20(10)12)11-6-5-7-19(11)14(21)22-15(2,3)4/h10-11,16H,5-9H2,1-4H3
InChIKeyPZIJACQZJZPEHL-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 140912443) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
PubChem CID140912443
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Nametert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
SMILESCC1CNCc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21
InChIInChI=1S/C15H25N5O2/c1-10-8-16-9-12-17-18-13(20(10)12)11-6-5-7-19(11)14(21)22-15(2,3)4/h10-11,16H,5-9H2,1-4H3
InChIKeyPZIJACQZJZPEHL-UHFFFAOYSA-N
XLogP2.01
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate (CID 140912443) is tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate is CC1CNCc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21.
What is the InChIKey of tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is PZIJACQZJZPEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-10-8-16-9-12-17-18-13(20(10)12)11-6-5-7-19(11)14(21)22-15(2,3)4/h10-11,16H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 307.40 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 140912443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).