tert-butyl pyrrolidine-1-carboxylate;2H-triazole

C11H20N4O2 — CID 162177653

IUPACtert-butyl pyrrolidine-1-carboxylate;2H-triazole
SMILESCC(C)(C)OC(=O)N1CCCC1.c1cn[nH]n1
InChIInChI=1S/C9H17NO2.C2H3N3/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-2-4-5-3-1/h4-7H2,1-3H3;1-2H,(H,3,4,5)
InChIKeyZOPHSRCWYFXJRY-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.82
Rot. Bonds

About tert-butyl pyrrolidine-1-carboxylate;2H-triazole

tert-butyl pyrrolidine-1-carboxylate;2H-triazole (PubChem CID 162177653) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;2H-triazole.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;2H-triazole
PubChem CID162177653
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;2H-triazole
SMILESCC(C)(C)OC(=O)N1CCCC1.c1cn[nH]n1
InChIInChI=1S/C9H17NO2.C2H3N3/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-2-4-5-3-1/h4-7H2,1-3H3;1-2H,(H,3,4,5)
InChIKeyZOPHSRCWYFXJRY-UHFFFAOYSA-N
XLogP1.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl pyrrolidine-1-carboxylate;2H-triazole with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl pyrrolidine-1-carboxylate;1H-pyrazole
CID 164552923
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl pyrrolidine-1-carboxylate;1-propan-2-ylpyrazole
CID 143478725
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl 4-oxo-1,5-diazonane-1-carboxylate
CID 14106150
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;2H-triazole?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;2H-triazole (CID 162177653) is tert-butyl pyrrolidine-1-carboxylate;2H-triazole.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;2H-triazole?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;2H-triazole is CC(C)(C)OC(=O)N1CCCC1.c1cn[nH]n1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;2H-triazole?
The InChIKey is ZOPHSRCWYFXJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C2H3N3/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-2-4-5-3-1/h4-7H2,1-3H3;1-2H,(H,3,4,5).
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;2H-triazole?
tert-butyl pyrrolidine-1-carboxylate;2H-triazole has a molecular weight of 240.31 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;2H-triazole is sourced from PubChem (CID 162177653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).