methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C17H22N2O4 — CID 54437581

IUPACmethyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCn1cc(O)n(C2(C(=O)OC)C(C=C(C)C)C2(C)C)c1=O
InChIInChI=1S/C17H22N2O4/c1-7-8-18-10-13(20)19(15(18)22)17(14(21)23-6)12(9-11(2)3)16(17,4)5/h1,9-10,12,20H,8H2,2-6H3
InChIKeyWLUSEEMUNVQTCD-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.48
Rot. Bonds4

About methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 54437581) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID54437581
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCn1cc(O)n(C2(C(=O)OC)C(C=C(C)C)C2(C)C)c1=O
InChIInChI=1S/C17H22N2O4/c1-7-8-18-10-13(20)19(15(18)22)17(14(21)23-6)12(9-11(2)3)16(17,4)5/h1,9-10,12,20H,8H2,2-6H3
InChIKeyWLUSEEMUNVQTCD-UHFFFAOYSA-N
XLogP1.48
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 54437581) is methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CCn1cc(O)n(C2(C(=O)OC)C(C=C(C)C)C2(C)C)c1=O.
What is the InChIKey of methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is WLUSEEMUNVQTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-7-8-18-10-13(20)19(15(18)22)17(14(21)23-6)12(9-11(2)3)16(17,4)5/h1,9-10,12,20H,8H2,2-6H3.
What are the key properties of methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-hydroxy-2-oxo-3-prop-2-ynylimidazol-1-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54437581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).