(1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one

C9H12N4O2 — CID 10932681

IUPAC(1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one
SMILES[N-]=[N+]=N[C@H]1C[C@]23C[C@H]2C[C@H](CO)N3C1=O
InChIInChI=1S/C9H12N4O2/c10-12-11-7-3-9-2-5(9)1-6(4-14)13(9)8(7)15/h5-7,14H,1-4H2/t5-,6-,7+,9-/m1/s1
InChIKeyVZOZPAFNPBIGBR-JAGXHNFQSA-N
MW208.22 g/mol
LogP0.42
Rot. Bonds2

About (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one

(1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one (PubChem CID 10932681) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one.

Molecular Properties

Compound Name(1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one
PubChem CID10932681
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name(1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one
SMILES[N-]=[N+]=N[C@H]1C[C@]23C[C@H]2C[C@H](CO)N3C1=O
InChIInChI=1S/C9H12N4O2/c10-12-11-7-3-9-2-5(9)1-6(4-14)13(9)8(7)15/h5-7,14H,1-4H2/t5-,6-,7+,9-/m1/s1
InChIKeyVZOZPAFNPBIGBR-JAGXHNFQSA-N
XLogP0.42
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one?
The IUPAC name of (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one (CID 10932681) is (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one.
What is the SMILES notation for (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one?
The canonical SMILES for (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one is [N-]=[N+]=N[C@H]1C[C@]23C[C@H]2C[C@H](CO)N3C1=O.
What is the InChIKey of (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one?
The InChIKey is VZOZPAFNPBIGBR-JAGXHNFQSA-N. The full InChI is InChI=1S/C9H12N4O2/c10-12-11-7-3-9-2-5(9)1-6(4-14)13(9)8(7)15/h5-7,14H,1-4H2/t5-,6-,7+,9-/m1/s1.
What are the key properties of (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one?
(1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one has a molecular weight of 208.22 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,8S)-8-azido-5-(hydroxymethyl)-6-azatricyclo[4.3.0.01,3]nonan-7-one is sourced from PubChem (CID 10932681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).