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

C12H19N5O2 — CID 67986511

IUPACtert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCn1nnc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)n1
InChIInChI=1S/C12H19N5O2/c1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-15-16(4)14-10/h7-9H,5-6H2,1-4H3/t7-,8+,9?
InChIKeyIIDSTALLKKMLAM-JVHMLUBASA-N
MW265.32 g/mol
LogP0.79
Rot. Bonds1

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

tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 67986511) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID67986511
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Nametert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCn1nnc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)n1
InChIInChI=1S/C12H19N5O2/c1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-15-16(4)14-10/h7-9H,5-6H2,1-4H3/t7-,8+,9?
InChIKeyIIDSTALLKKMLAM-JVHMLUBASA-N
XLogP0.79
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 67986511) is tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cn1nnc(C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)n1.
What is the InChIKey of tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is IIDSTALLKKMLAM-JVHMLUBASA-N. The full InChI is InChI=1S/C12H19N5O2/c1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-15-16(4)14-10/h7-9H,5-6H2,1-4H3/t7-,8+,9?.
What are the key properties of tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 265.32 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 67986511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).