tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate

C14H22N2O2 — CID 67456203

IUPACtert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc(C(C)(C)C)[nH]1
InChIInChI=1S/C14H22N2O2/c1-13(2,3)12-15-9-10(16-12)7-8-11(17)18-14(4,5)6/h7-9H,1-6H3,(H,15,16)/b8-7+
InChIKeyBUCHMAMVNJHRLG-BQYQJAHWSA-N
MW250.34 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate

tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate (PubChem CID 67456203) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate
PubChem CID67456203
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nametert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc(C(C)(C)C)[nH]1
InChIInChI=1S/C14H22N2O2/c1-13(2,3)12-15-9-10(16-12)7-8-11(17)18-14(4,5)6/h7-9H,1-6H3,(H,15,16)/b8-7+
InChIKeyBUCHMAMVNJHRLG-BQYQJAHWSA-N
XLogP3.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate (CID 67456203) is tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cnc(C(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate?
The InChIKey is BUCHMAMVNJHRLG-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-13(2,3)12-15-9-10(16-12)7-8-11(17)18-14(4,5)6/h7-9H,1-6H3,(H,15,16)/b8-7+.
What are the key properties of tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate?
tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 67456203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).