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

C17H23NO4 — CID 154718885

IUPACtert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC[C@H]1C(c2ccccc2)=NO[C@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-5-9-13-14(12-10-7-6-8-11-12)18-22-17(13,20)15(19)21-16(2,3)4/h6-8,10-11,13,20H,5,9H2,1-4H3/t13-,17-/m0/s1
InChIKeyMCNPCKDHKAOZOX-GUYCJALGSA-N
MW305.37 g/mol
LogP2.87
Rot. Bonds4

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

tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 154718885) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
PubChem CID154718885
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC[C@H]1C(c2ccccc2)=NO[C@]1(O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-5-9-13-14(12-10-7-6-8-11-12)18-22-17(13,20)15(19)21-16(2,3)4/h6-8,10-11,13,20H,5,9H2,1-4H3/t13-,17-/m0/s1
InChIKeyMCNPCKDHKAOZOX-GUYCJALGSA-N
XLogP2.87
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
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tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate (CID 154718885) is tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate is CCC[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-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is MCNPCKDHKAOZOX-GUYCJALGSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-9-13-14(12-10-7-6-8-11-12)18-22-17(13,20)15(19)21-16(2,3)4/h6-8,10-11,13,20H,5,9H2,1-4H3/t13-,17-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate?
tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 154718885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).