IMPPAT Phytochemical information: 
tert-Butyl 1H-imidazole-1-carboxylate

tert-Butyl 1H-imidazole-1-carboxylate
Summary

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
Scaffold Graph/Node/Bond level: c1c[nH]cn1
Scaffold Graph/Node level: C1CNCN1
Scaffold Graph level: C1CCCC1
Functional groups: cn(C(=O)OC)c; cnc
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
Synonymous chemical names:
n-tert-butoxycarbonylimidazole
External chemical identifiers:
CID:CID_521262; ZINC:ZINC000000155862; SureChEMBL:SCHEMBL217823; MolPort-002-041-700
Chemical structure download


tert-Butyl 1H-imidazole-1-carboxylate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 168.2
Log P RDKit 1.67
Topological polar surface area (Å2) RDKit 44.12
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


tert-Butyl 1H-imidazole-1-carboxylate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.59


tert-Butyl 1H-imidazole-1-carboxylate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.58
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No