(Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid

C15H22N2O4 — CID 67849122

IUPAC(Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C\C(=O)O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-5-6-7-12-16-10-11(8-9-13(18)19)17(12)14(20)21-15(2,3)4/h8-10H,5-7H2,1-4H3,(H,18,19)/b9-8-
InChIKeyLBLAWBTZTUQPIM-HJWRWDBZSA-N
MW294.35 g/mol
LogP3.11
Rot. Bonds5

About (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid

(Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 67849122) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid
PubChem CID67849122
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C\C(=O)O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-5-6-7-12-16-10-11(8-9-13(18)19)17(12)14(20)21-15(2,3)4/h8-10H,5-7H2,1-4H3,(H,18,19)/b9-8-
InChIKeyLBLAWBTZTUQPIM-HJWRWDBZSA-N
XLogP3.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
CID 135059896
(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole
CID 174928175
tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate
CID 139558422
3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 54422380
tert-butyl 5-ethyl-2-methylimidazole-1-carboxylate
CID 59476393
tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate
CID 161319013
tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 101399268
tert-butyl 2-(2-hydroxyethyl)-6-oxopyrimidine-1-carboxylate
CID 144913835
benzyl (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849190
tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
CID 10642438
tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid (CID 67849122) is (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid is CCCCc1ncc(/C=C\C(=O)O)n1C(=O)OC(C)(C)C.
What is the InChIKey of (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid?
The InChIKey is LBLAWBTZTUQPIM-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-6-7-12-16-10-11(8-9-13(18)19)17(12)14(20)21-15(2,3)4/h8-10H,5-7H2,1-4H3,(H,18,19)/b9-8-.
What are the key properties of (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid?
(Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 67849122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).