tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate

C17H20N6O2 — CID 59212606

IUPACtert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C17H20N6O2/c1-17(2,3)25-16(24)22-9-5-8-14(22)15-19-21-23(20-15)13-7-4-6-12(10-13)11-18/h4,6-7,10,14H,5,8-9H2,1-3H3/t14-/m1/s1
InChIKeyJMURLAHKOIYLSG-CQSZACIVSA-N
MW340.39 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 59212606) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID59212606
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Nametert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C17H20N6O2/c1-17(2,3)25-16(24)22-9-5-8-14(22)15-19-21-23(20-15)13-7-4-6-12(10-13)11-18/h4,6-7,10,14H,5,8-9H2,1-3H3/t14-/m1/s1
InChIKeyJMURLAHKOIYLSG-CQSZACIVSA-N
XLogP2.61
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-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 (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate (CID 59212606) is tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1c1nnn(-c2cccc(C#N)c2)n1.
What is the InChIKey of tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is JMURLAHKOIYLSG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-17(2,3)25-16(24)22-9-5-8-14(22)15-19-21-23(20-15)13-7-4-6-12(10-13)11-18/h4,6-7,10,14H,5,8-9H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 340.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59212606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).