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

C18H15F2NO3 — CID 139234945

IUPACmethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2c(F)cccc2F)N(Cc2ccccc2)O1
InChIInChI=1S/C18H15F2NO3/c1-23-18(22)16-10-15(17-13(19)8-5-9-14(17)20)21(24-16)11-12-6-3-2-4-7-12/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyNCGWVPAVJTZVPD-HNNXBMFYSA-N
MW331.32 g/mol
LogP3.51
Rot. Bonds4

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

methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate (PubChem CID 139234945) has the molecular formula C18H15F2NO3 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate
PubChem CID139234945
Molecular FormulaC18H15F2NO3
Molecular Weight331.32 g/mol
Exact Mass331.10
IUPAC Namemethyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2c(F)cccc2F)N(Cc2ccccc2)O1
InChIInChI=1S/C18H15F2NO3/c1-23-18(22)16-10-15(17-13(19)8-5-9-14(17)20)21(24-16)11-12-6-3-2-4-7-12/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyNCGWVPAVJTZVPD-HNNXBMFYSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate (CID 139234945) is methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate is COC(=O)C1=C[C@@H](c2c(F)cccc2F)N(Cc2ccccc2)O1.
What is the InChIKey of methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate?
The InChIKey is NCGWVPAVJTZVPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15F2NO3/c1-23-18(22)16-10-15(17-13(19)8-5-9-14(17)20)21(24-16)11-12-6-3-2-4-7-12/h2-10,15H,11H2,1H3/t15-/m0/s1.
What are the key properties of methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate?
methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-benzyl-3-(2,6-difluorophenyl)-3H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 139234945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).