tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate

C12H18F3N5O2 — CID 170621610

IUPACtert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nn[nH]n2)(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N5O2/c1-10(2,3)22-9(21)20-6-4-11(5-7-20,12(13,14)15)8-16-18-19-17-8/h4-7H2,1-3H3,(H,16,17,18,19)
InChIKeyBWYKKKSXYZAHMD-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 170621610) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID170621610
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC Nametert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nn[nH]n2)(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N5O2/c1-10(2,3)22-9(21)20-6-4-11(5-7-20,12(13,14)15)8-16-18-19-17-8/h4-7H2,1-3H3,(H,16,17,18,19)
InChIKeyBWYKKKSXYZAHMD-UHFFFAOYSA-N
XLogP2.03
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate (CID 170621610) is tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nn[nH]n2)(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is BWYKKKSXYZAHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-10(2,3)22-9(21)20-6-4-11(5-7-20,12(13,14)15)8-16-18-19-17-8/h4-7H2,1-3H3,(H,16,17,18,19).
What are the key properties of tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 321.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2H-tetrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 170621610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).