(1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine

C20H22N4O3 — CID 11760316

IUPAC(1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
SMILES[N-]=[N+]=N[C@@H]1[C@@H](NCc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C20H22N4O3/c21-24-23-17-18(22-11-14-7-3-1-4-8-14)20-26-13-16(27-20)19(17)25-12-15-9-5-2-6-10-15/h1-10,16-20,22H,11-13H2/t16-,17-,18-,19-,20-/m1/s1
InChIKeyURSPNTMVALSMTM-LASHMREHSA-N
MW366.42 g/mol
LogP3.16
Rot. Bonds7

About (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine

(1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine (PubChem CID 11760316) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
PubChem CID11760316
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
SMILES[N-]=[N+]=N[C@@H]1[C@@H](NCc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C20H22N4O3/c21-24-23-17-18(22-11-14-7-3-1-4-8-14)20-26-13-16(27-20)19(17)25-12-15-9-5-2-6-10-15/h1-10,16-20,22H,11-13H2/t16-,17-,18-,19-,20-/m1/s1
InChIKeyURSPNTMVALSMTM-LASHMREHSA-N
XLogP3.16
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine?
The IUPAC name of (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine (CID 11760316) is (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine is [N-]=[N+]=N[C@@H]1[C@@H](NCc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine?
The InChIKey is URSPNTMVALSMTM-LASHMREHSA-N. The full InChI is InChI=1S/C20H22N4O3/c21-24-23-17-18(22-11-14-7-3-1-4-8-14)20-26-13-16(27-20)19(17)25-12-15-9-5-2-6-10-15/h1-10,16-20,22H,11-13H2/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine?
(1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine has a molecular weight of 366.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-3-azido-N-benzyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 11760316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).