tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate

C15H20FN5O2 — CID 169325790

IUPACtert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(F)c2N=[N+]=[N-])CC1
InChIInChI=1S/C15H20FN5O2/c1-15(2,3)23-14(22)21-9-7-20(8-10-21)12-6-4-5-11(16)13(12)18-19-17/h4-6H,7-10H2,1-3H3
InChIKeyGQOAYEAMTRJWFI-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate

tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate (PubChem CID 169325790) has the molecular formula C15H20FN5O2 and a molecular weight of 321.36 g/mol. Its IUPAC name is tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate
PubChem CID169325790
Molecular FormulaC15H20FN5O2
Molecular Weight321.36 g/mol
Exact Mass321.16
IUPAC Nametert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(F)c2N=[N+]=[N-])CC1
InChIInChI=1S/C15H20FN5O2/c1-15(2,3)23-14(22)21-9-7-20(8-10-21)12-6-4-5-11(16)13(12)18-19-17/h4-6H,7-10H2,1-3H3
InChIKeyGQOAYEAMTRJWFI-UHFFFAOYSA-N
XLogP3.82
TPSA81.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.82
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

tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate
CID 169340190
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CID 11601990
tert-butyl 4-[2-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-fluorophenyl]piperazine-1-carboxylate
CID 139799609
tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
CID 130228437
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate (CID 169325790) is tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(F)c2N=[N+]=[N-])CC1.
What is the InChIKey of tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is GQOAYEAMTRJWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O2/c1-15(2,3)23-14(22)21-9-7-20(8-10-21)12-6-4-5-11(16)13(12)18-19-17/h4-6H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-azido-3-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 169325790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).