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

C18H22N6O2 — CID 23652001

IUPACtert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C18H22N6O2/c1-18(2,3)26-17(25)23-10-5-4-9-15(23)16-20-22-24(21-16)14-8-6-7-13(11-14)12-19/h6-8,11,15H,4-5,9-10H2,1-3H3/t15-/m1/s1
InChIKeyFVFGANCFSMVKMP-OAHLLOKOSA-N
MW354.41 g/mol
LogP3.00
Rot. Bonds2

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

tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate (PubChem CID 23652001) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate
PubChem CID23652001
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Nametert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C18H22N6O2/c1-18(2,3)26-17(25)23-10-5-4-9-15(23)16-20-22-24(21-16)14-8-6-7-13(11-14)12-19/h6-8,11,15H,4-5,9-10H2,1-3H3/t15-/m1/s1
InChIKeyFVFGANCFSMVKMP-OAHLLOKOSA-N
XLogP3.00
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate (CID 23652001) is tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1c1nnn(-c2cccc(C#N)c2)n1.
What is the InChIKey of tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is FVFGANCFSMVKMP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-18(2,3)26-17(25)23-10-5-4-9-15(23)16-20-22-24(21-16)14-8-6-7-13(11-14)12-19/h6-8,11,15H,4-5,9-10H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.00, 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]piperidine-1-carboxylate is sourced from PubChem (CID 23652001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).