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

C22H25NO4 — CID 132551102

IUPACtert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@](Cc3ccccc3)(C(=O)OC(C)(C)C)CO2)cc1
InChIInChI=1S/C22H25NO4/c1-21(2,3)27-20(24)22(14-16-8-6-5-7-9-16)15-26-19(23-22)17-10-12-18(25-4)13-11-17/h5-13H,14-15H2,1-4H3/t22-/m0/s1
InChIKeyJJBZDVKPWGZSJE-QFIPXVFZSA-N
MW367.45 g/mol
LogP3.80
Rot. Bonds5

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

tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate (PubChem CID 132551102) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
PubChem CID132551102
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nametert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=N[C@](Cc3ccccc3)(C(=O)OC(C)(C)C)CO2)cc1
InChIInChI=1S/C22H25NO4/c1-21(2,3)27-20(24)22(14-16-8-6-5-7-9-16)15-26-19(23-22)17-10-12-18(25-4)13-11-17/h5-13H,14-15H2,1-4H3/t22-/m0/s1
InChIKeyJJBZDVKPWGZSJE-QFIPXVFZSA-N
XLogP3.80
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4R)-4-benzyl-2-(4-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054964
methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
benzyl (4S)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 132551094
methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11313008
(4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
CID 23864108
methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate
CID 11470557
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate
CID 10248534
(4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23835575
benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 132566513

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate (CID 132551102) is tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate is COc1ccc(C2=N[C@](Cc3ccccc3)(C(=O)OC(C)(C)C)CO2)cc1.
What is the InChIKey of tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate?
The InChIKey is JJBZDVKPWGZSJE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-21(2,3)27-20(24)22(14-16-8-6-5-7-9-16)15-26-19(23-22)17-10-12-18(25-4)13-11-17/h5-13H,14-15H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate?
tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 132551102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).