tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate

C12H19N5O2 — CID 51355162

IUPACtert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CCCCN=[N+]=[N-])c1
InChIInChI=1S/C12H19N5O2/c1-12(2,3)19-11(18)17-8-10(14-9-17)6-4-5-7-15-16-13/h8-9H,4-7H2,1-3H3
InChIKeyFCVZLSXQDSNAGE-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate

tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate (PubChem CID 51355162) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate
PubChem CID51355162
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Nametert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CCCCN=[N+]=[N-])c1
InChIInChI=1S/C12H19N5O2/c1-12(2,3)19-11(18)17-8-10(14-9-17)6-4-5-7-15-16-13/h8-9H,4-7H2,1-3H3
InChIKeyFCVZLSXQDSNAGE-UHFFFAOYSA-N
XLogP3.30
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684
tert-butyl 4-[5-(4-azidobutyl)-2-pyridinyl]piperazine-1-carboxylate
CID 167439824
tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate
CID 147715738
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 22838445
tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate
CID 131736961
N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoate
CID 158833201
tert-butyl (2S)-2-amino-5-azidopentanoate
CID 150134039
tert-butyl N-(9-azidononyl)carbamate
CID 138393789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate (CID 51355162) is tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(CCCCN=[N+]=[N-])c1.
What is the InChIKey of tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate?
The InChIKey is FCVZLSXQDSNAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-12(2,3)19-11(18)17-8-10(14-9-17)6-4-5-7-15-16-13/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate?
tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate has a molecular weight of 265.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate is sourced from PubChem (CID 51355162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).