tert-butyl 4-benzylimidazole-1-carboxylate

C15H18N2O2 — CID 22958810

IUPACtert-butyl 4-benzylimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(Cc2ccccc2)c1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-10-13(16-11-17)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyCWEDXPNDOXCLAH-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 4-benzylimidazole-1-carboxylate

tert-butyl 4-benzylimidazole-1-carboxylate (PubChem CID 22958810) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 4-benzylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzylimidazole-1-carboxylate
PubChem CID22958810
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nametert-butyl 4-benzylimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(Cc2ccccc2)c1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-10-13(16-11-17)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyCWEDXPNDOXCLAH-UHFFFAOYSA-N
XLogP3.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate
CID 147715738
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate
CID 173414746
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122
tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
CID 10505624
tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate
CID 160890447
(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
tert-butyl 4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethyl]imidazole-1-carboxylate
CID 150178439
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684
(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-[3-hydrazinyl-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]imidazole-1-carboxylate
CID 123313980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-benzylimidazole-1-carboxylate (CID 22958810) is tert-butyl 4-benzylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzylimidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(Cc2ccccc2)c1.
What is the InChIKey of tert-butyl 4-benzylimidazole-1-carboxylate?
The InChIKey is CWEDXPNDOXCLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-10-13(16-11-17)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of tert-butyl 4-benzylimidazole-1-carboxylate?
tert-butyl 4-benzylimidazole-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzylimidazole-1-carboxylate is sourced from PubChem (CID 22958810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).