tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C24H29NO3 — CID 135005639

IUPACtert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCc1ccc([C@@H]2C(c3c(C)cc(C)cc3C)=NO[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO3/c1-14-8-10-18(11-9-14)20-21(19-16(3)12-15(2)13-17(19)4)25-28-22(20)23(26)27-24(5,6)7/h8-13,20,22H,1-7H3/t20-,22-/m1/s1
InChIKeyKUJINUNDUWOREL-IFMALSPDSA-N
MW379.50 g/mol
LogP5.15
Rot. Bonds3

About tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 135005639) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID135005639
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Nametert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCc1ccc([C@@H]2C(c3c(C)cc(C)cc3C)=NO[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29NO3/c1-14-8-10-18(11-9-14)20-21(19-16(3)12-15(2)13-17(19)4)25-28-22(20)23(26)27-24(5,6)7/h8-13,20,22H,1-7H3/t20-,22-/m1/s1
InChIKeyKUJINUNDUWOREL-IFMALSPDSA-N
XLogP5.15
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 135005639) is tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is Cc1ccc([C@@H]2C(c3c(C)cc(C)cc3C)=NO[C@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is KUJINUNDUWOREL-IFMALSPDSA-N. The full InChI is InChI=1S/C24H29NO3/c1-14-8-10-18(11-9-14)20-21(19-16(3)12-15(2)13-17(19)4)25-28-22(20)23(26)27-24(5,6)7/h8-13,20,22H,1-7H3/t20-,22-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 135005639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).