(3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate

C9H11FN2O3 — CID 139383490

IUPAC(3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate
SMILESCC1(COC(=O)c2nc[nH]c2F)COC1
InChIInChI=1S/C9H11FN2O3/c1-9(2-14-3-9)4-15-8(13)6-7(10)12-5-11-6/h5H,2-4H2,1H3,(H,11,12)
InChIKeyNKRRIQVKZWRRIB-UHFFFAOYSA-N
MW214.20 g/mol
LogP0.74
Rot. Bonds3

About (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate

(3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate (PubChem CID 139383490) has the molecular formula C9H11FN2O3 and a molecular weight of 214.20 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate
PubChem CID139383490
Molecular FormulaC9H11FN2O3
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Name(3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate
SMILESCC1(COC(=O)c2nc[nH]c2F)COC1
InChIInChI=1S/C9H11FN2O3/c1-9(2-14-3-9)4-15-8(13)6-7(10)12-5-11-6/h5H,2-4H2,1H3,(H,11,12)
InChIKeyNKRRIQVKZWRRIB-UHFFFAOYSA-N
XLogP0.74
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate (CID 139383490) is (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate is CC1(COC(=O)c2nc[nH]c2F)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate?
The InChIKey is NKRRIQVKZWRRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3/c1-9(2-14-3-9)4-15-8(13)6-7(10)12-5-11-6/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate?
(3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate has a molecular weight of 214.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 5-fluoro-1H-imidazole-4-carboxylate is sourced from PubChem (CID 139383490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).