benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

C14H16N4O2 — CID 11161604

IUPACbenzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILES[N-]=[N+]=NCC12CC(CN1C(=O)OCc1ccccc1)C2
InChIInChI=1S/C14H16N4O2/c15-17-16-10-14-6-12(7-14)8-18(14)13(19)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyNMXGOKXBLRGRHV-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.10
Rot. Bonds4

About benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 11161604) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID11161604
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Namebenzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILES[N-]=[N+]=NCC12CC(CN1C(=O)OCc1ccccc1)C2
InChIInChI=1S/C14H16N4O2/c15-17-16-10-14-6-12(7-14)8-18(14)13(19)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyNMXGOKXBLRGRHV-UHFFFAOYSA-N
XLogP3.10
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.10
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 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11345626
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937255
benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate
CID 11727214
(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 57116212
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl 3-azido-3-phenylazetidine-1-carboxylate
CID 134985585
benzyl (2R,5R)-5-azido-2-methylpiperidine-1-carboxylate
CID 90196793
benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154998654
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
CID 58395781
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 11161604) is benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is [N-]=[N+]=NCC12CC(CN1C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is NMXGOKXBLRGRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-17-16-10-14-6-12(7-14)8-18(14)13(19)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 11161604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).