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

C12H21N5O2 — CID 126708091

IUPACtert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCN1NNN=C1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-14-15-16(10)4/h7-9,14-15H,5-6H2,1-4H3/t7-,8+,9?
InChIKeyPOBJZWPGRXFEBE-JVHMLUBASA-N
MW267.33 g/mol
LogP0.37
Rot. Bonds1

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

tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 126708091) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID126708091
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Nametert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCN1NNN=C1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-14-15-16(10)4/h7-9,14-15H,5-6H2,1-4H3/t7-,8+,9?
InChIKeyPOBJZWPGRXFEBE-JVHMLUBASA-N
XLogP0.37
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 6-(4-ethyl-5,5-dimethyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520552
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (5R)-6-(4-bromo-5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560348
tert-butyl 6-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520473
tert-butyl (1S,5R)-6-(1-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1R,5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 161014110
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 126708091) is tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CN1NNN=C1C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is POBJZWPGRXFEBE-JVHMLUBASA-N. The full InChI is InChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)17-5-7-8(6-17)9(7)10-13-14-15-16(10)4/h7-9,14-15H,5-6H2,1-4H3/t7-,8+,9?.
What are the key properties of tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 126708091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).