benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H22N4O2 — CID 171937255

IUPACbenzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILES[N-]=[N+]=NCC1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N4O2/c18-20-19-11-14-9-15-7-4-8-16(10-14)21(15)17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2
InChIKeyAAURAQXNNBXANU-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.27
Rot. Bonds4

About benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937255) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937255
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Namebenzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILES[N-]=[N+]=NCC1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N4O2/c18-20-19-11-14-9-15-7-4-8-16(10-14)21(15)17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2
InChIKeyAAURAQXNNBXANU-UHFFFAOYSA-N
XLogP4.27
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
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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Related Compounds

benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939289
benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate
CID 11727214
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937255) is benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is [N-]=[N+]=NCC1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AAURAQXNNBXANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c18-20-19-11-14-9-15-7-4-8-16(10-14)21(15)17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2.
What are the key properties of benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).