tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate

C22H24FNO4 — CID 154718884

IUPACtert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(O)ON=C(c2ccccc2F)[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H24FNO4/c1-21(2,3)27-20(25)22(26)17(14-13-15-9-5-4-6-10-15)19(24-28-22)16-11-7-8-12-18(16)23/h4-12,17,26H,13-14H2,1-3H3/t17-,22-/m0/s1
InChIKeyBKSBKYGFENOWHN-JTSKRJEESA-N
MW385.44 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate

tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 154718884) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID154718884
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Nametert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(O)ON=C(c2ccccc2F)[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H24FNO4/c1-21(2,3)27-20(25)22(26)17(14-13-15-9-5-4-6-10-15)19(24-28-22)16-11-7-8-12-18(16)23/h4-12,17,26H,13-14H2,1-3H3/t17-,22-/m0/s1
InChIKeyBKSBKYGFENOWHN-JTSKRJEESA-N
XLogP3.84
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate (CID 154718884) is tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate is CC(C)(C)OC(=O)[C@@]1(O)ON=C(c2ccccc2F)[C@@H]1CCc1ccccc1.
What is the InChIKey of tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is BKSBKYGFENOWHN-JTSKRJEESA-N. The full InChI is InChI=1S/C22H24FNO4/c1-21(2,3)27-20(25)22(26)17(14-13-15-9-5-4-6-10-15)19(24-28-22)16-11-7-8-12-18(16)23/h4-12,17,26H,13-14H2,1-3H3/t17-,22-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate?
tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 154718884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).