tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate

C22H24INO3 — CID 101412894

IUPACtert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(CI)OC(Cc2ccccc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C22H24INO3/c1-21(2,3)27-20(25)22(15-23)19(17-12-8-5-9-13-17)24-18(26-22)14-16-10-6-4-7-11-16/h4-13,19H,14-15H2,1-3H3/t19-,22+/m0/s1
InChIKeyUIBLEKLHDVVYFV-SIKLNZKXSA-N
MW477.34 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate

tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate (PubChem CID 101412894) has the molecular formula C22H24INO3 and a molecular weight of 477.34 g/mol. Its IUPAC name is tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate
PubChem CID101412894
Molecular FormulaC22H24INO3
Molecular Weight477.34 g/mol
Exact Mass477.08
IUPAC Nametert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(CI)OC(Cc2ccccc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C22H24INO3/c1-21(2,3)27-20(25)22(15-23)19(17-12-8-5-9-13-17)24-18(26-22)14-16-10-6-4-7-11-16/h4-13,19H,14-15H2,1-3H3/t19-,22+/m0/s1
InChIKeyUIBLEKLHDVVYFV-SIKLNZKXSA-N
XLogP4.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
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methyl (4S,5S)-5-methyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
CID 10685281
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
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tert-butyl 4-[(2,4-dibenzyl-4,5-dihydro-1,3-oxazole-5-carbonyl)amino]piperidine-1-carboxylate
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tert-butyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14433526

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate (CID 101412894) is tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate is CC(C)(C)OC(=O)[C@]1(CI)OC(Cc2ccccc2)=N[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate?
The InChIKey is UIBLEKLHDVVYFV-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H24INO3/c1-21(2,3)27-20(25)22(15-23)19(17-12-8-5-9-13-17)24-18(26-22)14-16-10-6-4-7-11-16/h4-13,19H,14-15H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate?
tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate has a molecular weight of 477.34 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-2-benzyl-5-(iodomethyl)-4-phenyl-4H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 101412894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).