tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate

C16H23N5O2 — CID 130228437

IUPACtert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(N=[N+]=[N-])cc2)CC1
InChIInChI=1S/C16H23N5O2/c1-16(2,3)23-15(22)21-10-4-9-20(11-12-21)14-7-5-13(6-8-14)18-19-17/h5-8H,4,9-12H2,1-3H3
InChIKeyMYUYTQMUAUEBTH-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate (PubChem CID 130228437) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
PubChem CID130228437
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Nametert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(N=[N+]=[N-])cc2)CC1
InChIInChI=1S/C16H23N5O2/c1-16(2,3)23-15(22)21-10-4-9-20(11-12-21)14-7-5-13(6-8-14)18-19-17/h5-8H,4,9-12H2,1-3H3
InChIKeyMYUYTQMUAUEBTH-UHFFFAOYSA-N
XLogP4.08
TPSA81.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971764
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
1-[4-(4-azidophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 151966929
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 83971817
tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 164755775
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate (CID 130228437) is tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(N=[N+]=[N-])cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate?
The InChIKey is MYUYTQMUAUEBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-16(2,3)23-15(22)21-10-4-9-20(11-12-21)14-7-5-13(6-8-14)18-19-17/h5-8H,4,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 130228437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).