methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate

C12H18N2O3 — CID 116882630

IUPACmethyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate
SMILESCOC(=O)C1(c2ncc(CC(C)C)[nH]2)COC1
InChIInChI=1S/C12H18N2O3/c1-8(2)4-9-5-13-10(14-9)12(6-17-7-12)11(15)16-3/h5,8H,4,6-7H2,1-3H3,(H,13,14)
InChIKeyDBHALOCTNNXLOV-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.05
Rot. Bonds4

About methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate

methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate (PubChem CID 116882630) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate
PubChem CID116882630
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate
SMILESCOC(=O)C1(c2ncc(CC(C)C)[nH]2)COC1
InChIInChI=1S/C12H18N2O3/c1-8(2)4-9-5-13-10(14-9)12(6-17-7-12)11(15)16-3/h5,8H,4,6-7H2,1-3H3,(H,13,14)
InChIKeyDBHALOCTNNXLOV-UHFFFAOYSA-N
XLogP1.05
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate (CID 116882630) is methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate is COC(=O)C1(c2ncc(CC(C)C)[nH]2)COC1.
What is the InChIKey of methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate?
The InChIKey is DBHALOCTNNXLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)4-9-5-13-10(14-9)12(6-17-7-12)11(15)16-3/h5,8H,4,6-7H2,1-3H3,(H,13,14).
What are the key properties of methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate?
methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate is sourced from PubChem (CID 116882630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).