benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate

C15H19N7O2 — CID 11727214

IUPACbenzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate
SMILES[N-]=[N+]=NCC1CCCC(N=[N+]=[N-])CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19N7O2/c16-20-18-9-14-8-4-7-13(19-21-17)10-22(14)15(23)24-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
InChIKeyVETOAVNNTHPLNH-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.17
Rot. Bonds5

About benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate

benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate (PubChem CID 11727214) has the molecular formula C15H19N7O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate
PubChem CID11727214
Molecular FormulaC15H19N7O2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Namebenzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate
SMILES[N-]=[N+]=NCC1CCCC(N=[N+]=[N-])CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19N7O2/c16-20-18-9-14-8-4-7-13(19-21-17)10-22(14)15(23)24-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
InChIKeyVETOAVNNTHPLNH-UHFFFAOYSA-N
XLogP4.17
TPSA127.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R,5R)-5-azido-2-methylpiperidine-1-carboxylate
CID 90196793
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937255
2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate
CID 138462592
benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 134546108
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
benzyl (3S,4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 121288216
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate
CID 174494552

Frequently Asked Questions

What is the IUPAC name of benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate?
The IUPAC name of benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate (CID 11727214) is benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate.
What is the SMILES notation for benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate?
The canonical SMILES for benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate is [N-]=[N+]=NCC1CCCC(N=[N+]=[N-])CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate?
The InChIKey is VETOAVNNTHPLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2/c16-20-18-9-14-8-4-7-13(19-21-17)10-22(14)15(23)24-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2.
What are the key properties of benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate?
benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-azido-2-(azidomethyl)azepane-1-carboxylate is sourced from PubChem (CID 11727214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).