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

C20H27NO6 — CID 139125464

IUPACtert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1C(c2ccccc2)=NO[C@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-18(2,3)25-15(22)12-14-16(13-10-8-7-9-11-13)21-27-20(14,24)17(23)26-19(4,5)6/h7-11,14,24H,12H2,1-6H3/t14-,20-/m0/s1
InChIKeyFPXBBQALMANTEE-XOBRGWDASA-N
MW377.44 g/mol
LogP2.80
Rot. Bonds4

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

tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 139125464) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
PubChem CID139125464
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nametert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1C(c2ccccc2)=NO[C@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-18(2,3)25-15(22)12-14-16(13-10-8-7-9-11-13)21-27-20(14,24)17(23)26-19(4,5)6/h7-11,14,24H,12H2,1-6H3/t14-,20-/m0/s1
InChIKeyFPXBBQALMANTEE-XOBRGWDASA-N
XLogP2.80
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-Methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3089571
ethyl 5-hydroxy-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 118345064
3-(2-Fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3164161
tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate
CID 154718884
propan-2-yl (4S,5S)-4-benzyl-3-(2-fluorophenyl)-5-hydroxy-4H-1,2-oxazole-5-carboxylate
CID 154718886
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
tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate
CID 154718889
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxylic acid
CID 7446725
ethyl 5-hydroxy-3-(4-methylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 134999523
3-(4-Fluoro-phenyl)-5-methyl-4,5-dihydro-isoxazole-5-carboxylic acid
CID 3164160
3-(3-Fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 75360737
3-(2,5-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 103693712

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate (CID 139125464) is tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate is CC(C)(C)OC(=O)C[C@H]1C(c2ccccc2)=NO[C@]1(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is FPXBBQALMANTEE-XOBRGWDASA-N. The full InChI is InChI=1S/C20H27NO6/c1-18(2,3)25-15(22)12-14-16(13-10-8-7-9-11-13)21-27-20(14,24)17(23)26-19(4,5)6/h7-11,14,24H,12H2,1-6H3/t14-,20-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate?
tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.80, 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)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 139125464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).