tert-butyl 3-azidoazepane-1-carboxylate

C11H20N4O2 — CID 151358717

IUPACtert-butyl 3-azidoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(N=[N+]=[N-])C1
InChIInChI=1S/C11H20N4O2/c1-11(2,3)17-10(16)15-7-5-4-6-9(8-15)13-14-12/h9H,4-8H2,1-3H3
InChIKeyOOAAHKZKRZWIOO-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 3-azidoazepane-1-carboxylate

tert-butyl 3-azidoazepane-1-carboxylate (PubChem CID 151358717) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is tert-butyl 3-azidoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-azidoazepane-1-carboxylate
PubChem CID151358717
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Nametert-butyl 3-azidoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(N=[N+]=[N-])C1
InChIInChI=1S/C11H20N4O2/c1-11(2,3)17-10(16)15-7-5-4-6-9(8-15)13-14-12/h9H,4-8H2,1-3H3
InChIKeyOOAAHKZKRZWIOO-UHFFFAOYSA-N
XLogP3.09
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.09
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

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CID 76541415
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tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
tert-butyl (3R)-3-isocyanatopiperidine-1-carboxylate
CID 97106917
tert-butyl 3-(diaminomethylideneamino)piperidine-1-carboxylate;hydrochloride
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tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-iodoazocane-1-carboxylate
CID 170622521
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
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CID 103729707
tert-butyl (3R)-3-ethynylazepane-1-carboxylate
CID 124677357
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-azidoazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-azidoazepane-1-carboxylate (CID 151358717) is tert-butyl 3-azidoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-azidoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-azidoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(N=[N+]=[N-])C1.
What is the InChIKey of tert-butyl 3-azidoazepane-1-carboxylate?
The InChIKey is OOAAHKZKRZWIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-11(2,3)17-10(16)15-7-5-4-6-9(8-15)13-14-12/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-azidoazepane-1-carboxylate?
tert-butyl 3-azidoazepane-1-carboxylate has a molecular weight of 240.31 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-azidoazepane-1-carboxylate is sourced from PubChem (CID 151358717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).