tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C14H17NO3 — CID 14433526

IUPACtert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N=CO[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(16)11-12(17-9-15-11)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12+/m0/s1
InChIKeyXZCIETPIJASCAU-NWDGAFQWSA-N
MW247.29 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 14433526) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID14433526
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N=CO[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(16)11-12(17-9-15-11)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12+/m0/s1
InChIKeyXZCIETPIJASCAU-NWDGAFQWSA-N
XLogP2.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 14433526) is tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)[C@H]1N=CO[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is XZCIETPIJASCAU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)18-13(16)11-12(17-9-15-11)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 14433526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).