tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate

C20H26FNO6 — CID 154718888

IUPACtert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1C(c2cccc(F)c2)=NO[C@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO6/c1-18(2,3)26-15(23)11-14-16(12-8-7-9-13(21)10-12)22-28-20(14,25)17(24)27-19(4,5)6/h7-10,14,25H,11H2,1-6H3/t14-,20-/m0/s1
InChIKeyNLHHPLWLFCBQFF-XOBRGWDASA-N
MW395.43 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate

tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 154718888) has the molecular formula C20H26FNO6 and a molecular weight of 395.43 g/mol. Its IUPAC name is tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID154718888
Molecular FormulaC20H26FNO6
Molecular Weight395.43 g/mol
Exact Mass395.17
IUPAC Nametert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1C(c2cccc(F)c2)=NO[C@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO6/c1-18(2,3)26-15(23)11-14-16(12-8-7-9-13(21)10-12)22-28-20(14,25)17(24)27-19(4,5)6/h7-10,14,25H,11H2,1-6H3/t14-,20-/m0/s1
InChIKeyNLHHPLWLFCBQFF-XOBRGWDASA-N
XLogP2.94
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate (CID 154718888) is tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate is CC(C)(C)OC(=O)C[C@H]1C(c2cccc(F)c2)=NO[C@]1(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is NLHHPLWLFCBQFF-XOBRGWDASA-N. The full InChI is InChI=1S/C20H26FNO6/c1-18(2,3)26-15(23)11-14-16(12-8-7-9-13(21)10-12)22-28-20(14,25)17(24)27-19(4,5)6/h7-10,14,25H,11H2,1-6H3/t14-,20-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate?
tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 154718888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).