(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane

C12H14N4 — CID 44519573

IUPAC(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane
SMILES[N-]=[N+]=N[C@@H]1[C@@H]2C[C@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C12H14N4/c13-15-14-12-10-6-11(12)16(8-10)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12-/m1/s1
InChIKeyZUCHSWBDRMCRKO-IJLUTSLNSA-N
MW214.27 g/mol
LogP2.57
Rot. Bonds3

About (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane

(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane (PubChem CID 44519573) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane
PubChem CID44519573
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane
SMILES[N-]=[N+]=N[C@@H]1[C@@H]2C[C@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C12H14N4/c13-15-14-12-10-6-11(12)16(8-10)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12-/m1/s1
InChIKeyZUCHSWBDRMCRKO-IJLUTSLNSA-N
XLogP2.57
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473
(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane
CID 44519577
(1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane
CID 118115956
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 129449904
6-benzyl-3,6-diazabicyclo[3.2.0]heptane
CID 83669976
2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 42614357
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 67234366
4-azido-1-benzylpyrrolidin-3-ol
CID 14612532
(3R)-3-azido-1-benzylpiperidine
CID 130647613
7-azido-5-benzyl-5-azaspiro[2.4]heptane
CID 139332390
(1R,4S,6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 15669538

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane?
The IUPAC name of (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane (CID 44519573) is (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane is [N-]=[N+]=N[C@@H]1[C@@H]2C[C@H]1N(Cc1ccccc1)C2.
What is the InChIKey of (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane?
The InChIKey is ZUCHSWBDRMCRKO-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H14N4/c13-15-14-12-10-6-11(12)16(8-10)7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12-/m1/s1.
What are the key properties of (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane?
(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane has a molecular weight of 214.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 44519573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).