tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate

C12H20N6O3 — CID 110498056

IUPACtert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2nn[nH]n2)CC1
InChIInChI=1S/C12H20N6O3/c1-12(2,3)21-11(20)18-6-4-17(5-7-18)10(19)8-9-13-15-16-14-9/h4-8H2,1-3H3,(H,13,14,15,16)
InChIKeyJGFAALHCMGCGBY-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.18
Rot. Bonds2

About tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate (PubChem CID 110498056) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate
PubChem CID110498056
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Nametert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2nn[nH]n2)CC1
InChIInChI=1S/C12H20N6O3/c1-12(2,3)21-11(20)18-6-4-17(5-7-18)10(19)8-9-13-15-16-14-9/h4-8H2,1-3H3,(H,13,14,15,16)
InChIKeyJGFAALHCMGCGBY-UHFFFAOYSA-N
XLogP-0.18
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate (CID 110498056) is tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cc2nn[nH]n2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is JGFAALHCMGCGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-12(2,3)21-11(20)18-6-4-17(5-7-18)10(19)8-9-13-15-16-14-9/h4-8H2,1-3H3,(H,13,14,15,16).
What are the key properties of tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 296.33 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2H-tetrazol-5-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110498056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).