tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C11H17N5O2 — CID 67986507

IUPACtert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3nn[nH]n3)[C@@H]2C1
InChIInChI=1S/C11H17N5O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)8(6)9-12-14-15-13-9/h6-8H,4-5H2,1-3H3,(H,12,13,14,15)/t6-,7+,8?
InChIKeyCROLINDSHYEMGZ-DHBOJHSNSA-N
MW251.29 g/mol
LogP0.78
Rot. Bonds1

About tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 67986507) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID67986507
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Nametert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3nn[nH]n3)[C@@H]2C1
InChIInChI=1S/C11H17N5O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)8(6)9-12-14-15-13-9/h6-8H,4-5H2,1-3H3,(H,12,13,14,15)/t6-,7+,8?
InChIKeyCROLINDSHYEMGZ-DHBOJHSNSA-N
XLogP0.78
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 67986507) is tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(c3nn[nH]n3)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is CROLINDSHYEMGZ-DHBOJHSNSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)8(6)9-12-14-15-13-9/h6-8H,4-5H2,1-3H3,(H,12,13,14,15)/t6-,7+,8?.
What are the key properties of tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(2H-tetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 67986507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).