(1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol

C16H22N4O3 — CID 139206805

IUPAC(1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESCC1(C)O[C@@H](CN=[N+]=[N-])[C@@H]2[C@H](O)[C@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H22N4O3/c1-16(2)12-10-22-20(9-11-6-4-3-5-7-11)14(15(12)21)13(23-16)8-18-19-17/h3-7,12-15,21H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyJPPQZSJVKCSTNN-LXTVHRRPSA-N
MW318.38 g/mol
LogP2.27
Rot. Bonds4

About (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol

(1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 139206805) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
PubChem CID139206805
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESCC1(C)O[C@@H](CN=[N+]=[N-])[C@@H]2[C@H](O)[C@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H22N4O3/c1-16(2)12-10-22-20(9-11-6-4-3-5-7-11)14(15(12)21)13(23-16)8-18-19-17/h3-7,12-15,21H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyJPPQZSJVKCSTNN-LXTVHRRPSA-N
XLogP2.27
TPSA90.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.27
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'}

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Related Compounds

(1R,5S,6S,8S,9R)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 101907352
(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134841930
(1R,5S,8R,9S)-2-benzyl-8-ethynyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134866634
(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 135026658
(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 11154031
(1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 102161216
(1S,5S,8R,9S)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 102161217

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (CID 139206805) is (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is CC1(C)O[C@@H](CN=[N+]=[N-])[C@@H]2[C@H](O)[C@H]1CON2Cc1ccccc1.
What is the InChIKey of (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is JPPQZSJVKCSTNN-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-16(2)12-10-22-20(9-11-6-4-3-5-7-11)14(15(12)21)13(23-16)8-18-19-17/h3-7,12-15,21H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
(1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 318.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,9R)-8-(azidomethyl)-2-benzyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 139206805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).