1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate

C24H36F3NO5 — CID 71127416

IUPAC1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate
SMILESCOC(=O)CCC(CC(=O)OC(C)(C)C)c1noc(C2CC(CC(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C24H36F3NO5/c1-22(2,3)13-14-10-16(11-14)21-19(24(25,26)27)20(28-33-21)15(8-9-17(29)31-7)12-18(30)32-23(4,5)6/h14-16H,8-13H2,1-7H3
InChIKeyJNFDKZGEIDOTAR-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.39
Rot. Bonds8

About 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate

1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate (PubChem CID 71127416) has the molecular formula C24H36F3NO5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate
PubChem CID71127416
Molecular FormulaC24H36F3NO5
Molecular Weight475.55 g/mol
Exact Mass475.25
IUPAC Name1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate
SMILESCOC(=O)CCC(CC(=O)OC(C)(C)C)c1noc(C2CC(CC(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C24H36F3NO5/c1-22(2,3)13-14-10-16(11-14)21-19(24(25,26)27)20(28-33-21)15(8-9-17(29)31-7)12-18(30)32-23(4,5)6/h14-16H,8-13H2,1-7H3
InChIKeyJNFDKZGEIDOTAR-UHFFFAOYSA-N
XLogP6.39
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate (CID 71127416) is 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate is COC(=O)CCC(CC(=O)OC(C)(C)C)c1noc(C2CC(CC(C)(C)C)C2)c1C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate?
The InChIKey is JNFDKZGEIDOTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3NO5/c1-22(2,3)13-14-10-16(11-14)21-19(24(25,26)27)20(28-33-21)15(8-9-17(29)31-7)12-18(30)32-23(4,5)6/h14-16H,8-13H2,1-7H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate?
1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate has a molecular weight of 475.55 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 3-[5-[3-(2,2-dimethylpropyl)cyclobutyl]-4-(trifluoromethyl)-1,2-oxazol-3-yl]hexanedioate is sourced from PubChem (CID 71127416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).