6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate

C27H43NO5 — CID 71127388

IUPAC6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate
SMILESCOC(=O)C(C)(C)CC(CC(=O)OC(C)(C)C)c1noc(C2CC(CC(C)C)C2)c1C1CC1
InChIInChI=1S/C27H43NO5/c1-16(2)11-17-12-19(13-17)24-22(18-9-10-18)23(28-33-24)20(14-21(29)32-26(3,4)5)15-27(6,7)25(30)31-8/h16-20H,9-15H2,1-8H3
InChIKeyCSHCATJOHCTJAX-UHFFFAOYSA-N
MW461.64 g/mol
LogP6.50
Rot. Bonds10

About 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate

6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate (PubChem CID 71127388) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate
PubChem CID71127388
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Name6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate
SMILESCOC(=O)C(C)(C)CC(CC(=O)OC(C)(C)C)c1noc(C2CC(CC(C)C)C2)c1C1CC1
InChIInChI=1S/C27H43NO5/c1-16(2)11-17-12-19(13-17)24-22(18-9-10-18)23(28-33-24)20(14-21(29)32-26(3,4)5)15-27(6,7)25(30)31-8/h16-20H,9-15H2,1-8H3
InChIKeyCSHCATJOHCTJAX-UHFFFAOYSA-N
XLogP6.50
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate (CID 71127388) is 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate is COC(=O)C(C)(C)CC(CC(=O)OC(C)(C)C)c1noc(C2CC(CC(C)C)C2)c1C1CC1.
What is the InChIKey of 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate?
The InChIKey is CSHCATJOHCTJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5/c1-16(2)11-17-12-19(13-17)24-22(18-9-10-18)23(28-33-24)20(14-21(29)32-26(3,4)5)15-27(6,7)25(30)31-8/h16-20H,9-15H2,1-8H3.
What are the key properties of 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate?
6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate has a molecular weight of 461.64 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-methyl 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-2,2-dimethylhexanedioate is sourced from PubChem (CID 71127388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).