tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate

C21H22FNO3 — CID 102573357

IUPACtert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccccc2)COC(c2ccccc2F)=N1
InChIInChI=1S/C21H22FNO3/c1-20(2,3)26-19(24)21(13-15-9-5-4-6-10-15)14-25-18(23-21)16-11-7-8-12-17(16)22/h4-12H,13-14H2,1-3H3/t21-/m1/s1
InChIKeySORKFVGXQPJBBE-OAQYLSRUSA-N
MW355.41 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate

tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate (PubChem CID 102573357) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
PubChem CID102573357
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccccc2)COC(c2ccccc2F)=N1
InChIInChI=1S/C21H22FNO3/c1-20(2,3)26-19(24)21(13-15-9-5-4-6-10-15)14-25-18(23-21)16-11-7-8-12-17(16)22/h4-12H,13-14H2,1-3H3/t21-/m1/s1
InChIKeySORKFVGXQPJBBE-OAQYLSRUSA-N
XLogP3.93
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3R)-1,5-Diphenyl-6-oxa-4-aza-spiro[2.4]hept-4-en-7-one
CID 12331930
4-Benzyl-2-phenyl-2-oxazolin-5-one
CID 2756650
benzyl (4S)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201210
1-(4-Methylphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 467563
(4S)-4-benzyl-2-phenyl-4H-1,3-oxazol-5-one
CID 7016908
4-Benzyl-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 54091008
tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 11475955
methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 52921124
(4R)-4-[(4-fluorophenyl)methyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 57407427
(4S)-4-methyl-2-phenyl-4-[(1R)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-5-one
CID 101537590
Tert-butyl 2-(2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 102573354
(4S)-4-[(1R)-1-(4-fluorophenyl)prop-2-enyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 102582088

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate (CID 102573357) is tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)[C@@]1(Cc2ccccc2)COC(c2ccccc2F)=N1.
What is the InChIKey of tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate?
The InChIKey is SORKFVGXQPJBBE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-20(2,3)26-19(24)21(13-15-9-5-4-6-10-15)14-25-18(23-21)16-11-7-8-12-17(16)22/h4-12H,13-14H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate?
tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 102573357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).