methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C13H13FN2O2 — CID 139436740

IUPACmethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(F)n1[C@H](C)c1ccccc1
InChIInChI=1S/C13H13FN2O2/c1-9(10-6-4-3-5-7-10)16-11(12(17)18-2)8-15-13(16)14/h3-9H,1-2H3/t9-/m1/s1
InChIKeyOCXSHBDVPHDESO-SECBINFHSA-N
MW248.26 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 139436740) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID139436740
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Namemethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(F)n1[C@H](C)c1ccccc1
InChIInChI=1S/C13H13FN2O2/c1-9(10-6-4-3-5-7-10)16-11(12(17)18-2)8-15-13(16)14/h3-9H,1-2H3/t9-/m1/s1
InChIKeyOCXSHBDVPHDESO-SECBINFHSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
CID 12027886
methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 154028600
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794
2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylic acid
CID 139436729
(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174872426
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561
methyl 3-ethyl-5-methyl-1-(1-phenylethyl)pyrazole-4-carboxylate
CID 152766638
methyl 5-fluoro-6-[[(1R)-1-phenylethyl]amino]pyridine-3-carboxylate
CID 156720982

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 139436740) is methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is COC(=O)c1cnc(F)n1[C@H](C)c1ccccc1.
What is the InChIKey of methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is OCXSHBDVPHDESO-SECBINFHSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-9(10-6-4-3-5-7-10)16-11(12(17)18-2)8-15-13(16)14/h3-9H,1-2H3/t9-/m1/s1.
What are the key properties of methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 139436740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).