3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid

C22H33NO5 — CID 71114716

IUPAC3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CCC(CC(=O)O)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C22H33NO5/c1-22(2,3)12-13-9-16(10-13)21-19(14-5-6-14)20(23-28-21)15(11-17(24)25)7-8-18(26)27-4/h13-16H,5-12H2,1-4H3,(H,24,25)
InChIKeyGDKRSFBRSOTTSJ-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.99
Rot. Bonds9

About 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid

3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid (PubChem CID 71114716) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid
PubChem CID71114716
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CCC(CC(=O)O)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C22H33NO5/c1-22(2,3)12-13-9-16(10-13)21-19(14-5-6-14)20(23-28-21)15(11-17(24)25)7-8-18(26)27-4/h13-16H,5-12H2,1-4H3,(H,24,25)
InChIKeyGDKRSFBRSOTTSJ-UHFFFAOYSA-N
XLogP4.99
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid?
The IUPAC name of 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid (CID 71114716) is 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid.
What is the SMILES notation for 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid?
The canonical SMILES for 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid is COC(=O)CCC(CC(=O)O)c1noc(C2CC(CC(C)(C)C)C2)c1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid?
The InChIKey is GDKRSFBRSOTTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-22(2,3)12-13-9-16(10-13)21-19(14-5-6-14)20(23-28-21)15(11-17(24)25)7-8-18(26)27-4/h13-16H,5-12H2,1-4H3,(H,24,25).
What are the key properties of 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid?
3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid has a molecular weight of 391.51 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-methoxy-6-oxohexanoic acid is sourced from PubChem (CID 71114716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).