tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate

C12H16N2O4 — CID 24879572

IUPACtert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate
SMILESCOC(=O)/C=C/c1cn(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-7-9(13-8-14)5-6-10(15)17-4/h5-8H,1-4H3/b6-5+
InChIKeyVVWBEFDRJHAYIR-AATRIKPKSA-N
MW252.27 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate

tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate (PubChem CID 24879572) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate
PubChem CID24879572
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nametert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate
SMILESCOC(=O)/C=C/c1cn(C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-7-9(13-8-14)5-6-10(15)17-4/h5-8H,1-4H3/b6-5+
InChIKeyVVWBEFDRJHAYIR-AATRIKPKSA-N
XLogP1.85
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate
CID 131736961
tert-butyl 4-(3-methoxy-3-oxoprop-1-enyl)-3-methylpyrazole-1-carboxylate
CID 91939892
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
2-tert-butyl-3-formyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]-1,3-selenazolidine-4-carboxylic acid
CID 175561459
tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
CID 68839882
tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
CID 144636845
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684
1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
CID 58928819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate (CID 24879572) is tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate is COC(=O)/C=C/c1cn(C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate?
The InChIKey is VVWBEFDRJHAYIR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-7-9(13-8-14)5-6-10(15)17-4/h5-8H,1-4H3/b6-5+.
What are the key properties of tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate?
tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate is sourced from PubChem (CID 24879572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).