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

C17H20N6O2 — CID 24780743

IUPACtert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnn(-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
InChIKeyJMURLAHKOIYLSG-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.61
Rot. Bonds2

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

tert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 24780743) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID24780743
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Nametert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnn(-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
InChIKeyJMURLAHKOIYLSG-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate (CID 24780743) is tert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnn(-c2cccc(C#N)c2)n1.
What is the InChIKey of tert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is JMURLAHKOIYLSG-UHFFFAOYSA-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.
What are the key properties of tert-butyl 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl 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 2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24780743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).