Summary

IMPPAT Phytochemical identifier: IMPHY013974

Phytochemical name: tert-Butyl 1H-imidazole-1-carboxylate

Synonymous chemical names:
n-tert-butoxycarbonylimidazole

External chemical identifiers:
CID:521262, ZINC:ZINC000000155862, SureChEMBL:SCHEMBL217823, MolPort-002-041-700

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Chemical structure information

SMILES:
O=C(n1cncc1)OC(C)(C)C

InChI:
InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3

InChIKey:
MTBKGWHHOBJMHJ-UHFFFAOYSA-N

DeepSMILES:
O=Cncncc5)))))OCC)C)C

Functional groups:
cn(c)C(=O)OC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c[nH]cn1

Scaffold Graph/Node level:
C1CNCN1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Imidazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP-Likeness score: -0.983

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Chemical structure download