(1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane

C14H18N4 — CID 118115956

IUPAC(1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane
SMILES[N-]=[N+]=N[C@H]1CN(Cc2ccccc2)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H18N4/c15-17-16-14-10-18(13-7-6-12(14)8-13)9-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13+,14-/m0/s1
InChIKeyDRRYGVBANXCWMG-MJBXVCDLSA-N
MW242.33 g/mol
LogP3.35
Rot. Bonds3

About (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane

(1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane (PubChem CID 118115956) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane
PubChem CID118115956
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name(1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane
SMILES[N-]=[N+]=N[C@H]1CN(Cc2ccccc2)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H18N4/c15-17-16-14-10-18(13-7-6-12(14)8-13)9-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13+,14-/m0/s1
InChIKeyDRRYGVBANXCWMG-MJBXVCDLSA-N
XLogP3.35
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 53.35
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'}

Analyze (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane
CID 44519573
4-azido-1-benzylpyrrolidin-3-ol
CID 14612532
4-azido-1-benzylpiperidin-3-ol
CID 76766265
methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
CID 57385993
(1R,4R,5S)-2-benzyl-4-(3-bromophenoxy)-2-azabicyclo[3.2.1]octane
CID 150888149
(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane
CID 10520770
(3R)-3-azido-1-benzylpiperidine
CID 130647613
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
CID 155921130
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine
CID 6480598
7-azido-5-benzyl-5-azaspiro[2.4]heptane
CID 139332390
(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 129449904

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane (CID 118115956) is (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane is [N-]=[N+]=N[C@H]1CN(Cc2ccccc2)[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane?
The InChIKey is DRRYGVBANXCWMG-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H18N4/c15-17-16-14-10-18(13-7-6-12(14)8-13)9-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t12-,13+,14-/m0/s1.
What are the key properties of (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane?
(1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane has a molecular weight of 242.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane is sourced from PubChem (CID 118115956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).