tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C12H21N5O2 — CID 163840864

IUPACtert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC/N=N/N=C(N)C1[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)15-16-14-4/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8+,9?
InChIKeyOLWJMBOQRODZFB-JVHMLUBASA-N
MW267.33 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 163840864) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID163840864
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Nametert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC/N=N/N=C(N)C1[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)15-16-14-4/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8+,9?
InChIKeyOLWJMBOQRODZFB-JVHMLUBASA-N
XLogP1.45
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[N'-(methyldiazenyl)carbamimidoyl]pyrrolidine-1-carboxylate
CID 91287661
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69499244
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
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 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396371
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
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
tert-butyl (2R,6R)-2-carbamoyl-6-methylmorpholine-4-carboxylate
CID 177184014

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 163840864) is tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is C/N=N/N=C(N)C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is OLWJMBOQRODZFB-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)15-16-14-4/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8+,9?.
What are the key properties of tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[N'-(methyldiazenyl)carbamimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 163840864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).