tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C13H22N6O2 — CID 74420544

IUPACtert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CC(c3nn[nH]n3)CC2C1
InChIInChI=1S/C13H22N6O2/c1-13(2,3)21-12(20)19-5-4-18-7-9(6-10(18)8-19)11-14-16-17-15-11/h9-10H,4-8H2,1-3H3,(H,14,15,16,17)
InChIKeyKPJGJAMQQDPGGT-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.61
Rot. Bonds1

About tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 74420544) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID74420544
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Nametert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CC(c3nn[nH]n3)CC2C1
InChIInChI=1S/C13H22N6O2/c1-13(2,3)21-12(20)19-5-4-18-7-9(6-10(18)8-19)11-14-16-17-15-11/h9-10H,4-8H2,1-3H3,(H,14,15,16,17)
InChIKeyKPJGJAMQQDPGGT-UHFFFAOYSA-N
XLogP0.61
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 74420544) is tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2CC(c3nn[nH]n3)CC2C1.
What is the InChIKey of tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is KPJGJAMQQDPGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-13(2,3)21-12(20)19-5-4-18-7-9(6-10(18)8-19)11-14-16-17-15-11/h9-10H,4-8H2,1-3H3,(H,14,15,16,17).
What are the key properties of tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2H-tetrazol-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 74420544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).