methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate

C12H11F2NO3 — CID 139234931

IUPACmethyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2c(F)cccc2F)N(C)O1
InChIInChI=1S/C12H11F2NO3/c1-15-9(6-10(18-15)12(16)17-2)11-7(13)4-3-5-8(11)14/h3-6,9H,1-2H3/t9-/m0/s1
InChIKeyGEWVTTFZNLTCRV-VIFPVBQESA-N
MW255.22 g/mol
LogP1.94
Rot. Bonds2

About methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate

methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate (PubChem CID 139234931) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate
PubChem CID139234931
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Namemethyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2c(F)cccc2F)N(C)O1
InChIInChI=1S/C12H11F2NO3/c1-15-9(6-10(18-15)12(16)17-2)11-7(13)4-3-5-8(11)14/h3-6,9H,1-2H3/t9-/m0/s1
InChIKeyGEWVTTFZNLTCRV-VIFPVBQESA-N
XLogP1.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate (CID 139234931) is methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate is COC(=O)C1=C[C@@H](c2c(F)cccc2F)N(C)O1.
What is the InChIKey of methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate?
The InChIKey is GEWVTTFZNLTCRV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-15-9(6-10(18-15)12(16)17-2)11-7(13)4-3-5-8(11)14/h3-6,9H,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate?
methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate has a molecular weight of 255.22 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2,6-difluorophenyl)-2-methyl-3H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 139234931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).