tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate

C16H24BrN3O2S — CID 91016044

IUPACtert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate
SMILESC/N=N/C(c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24BrN3O2S/c1-16(2,3)22-15(21)20-8-5-11(6-9-20)13(19-18-4)14-12(17)7-10-23-14/h7,10-11,13H,5-6,8-9H2,1-4H3/b19-18+
InChIKeyNSPHNKIFZJYCSU-VHEBQXMUSA-N
MW402.36 g/mol
LogP5.28
Rot. Bonds3

About tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate (PubChem CID 91016044) has the molecular formula C16H24BrN3O2S and a molecular weight of 402.36 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate
PubChem CID91016044
Molecular FormulaC16H24BrN3O2S
Molecular Weight402.36 g/mol
Exact Mass401.08
IUPAC Nametert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate
SMILESC/N=N/C(c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24BrN3O2S/c1-16(2,3)22-15(21)20-8-5-11(6-9-20)13(19-18-4)14-12(17)7-10-23-14/h7,10-11,13H,5-6,8-9H2,1-4H3/b19-18+
InChIKeyNSPHNKIFZJYCSU-VHEBQXMUSA-N
XLogP5.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate (CID 91016044) is tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate is C/N=N/C(c1sccc1Br)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate?
The InChIKey is NSPHNKIFZJYCSU-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H24BrN3O2S/c1-16(2,3)22-15(21)20-8-5-11(6-9-20)13(19-18-4)14-12(17)7-10-23-14/h7,10-11,13H,5-6,8-9H2,1-4H3/b19-18+.
What are the key properties of tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate has a molecular weight of 402.36 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 91016044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).