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

C21H33NO4 — CID 71114761

IUPAC3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid
SMILESCC(C)(C)CC1CC(c2onc(C(CCCO)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C21H33NO4/c1-21(2,3)12-13-9-16(10-13)20-18(14-6-7-14)19(22-26-20)15(5-4-8-23)11-17(24)25/h13-16,23H,4-12H2,1-3H3,(H,24,25)
InChIKeyLQTHBLLWHZRKDT-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.81
Rot. Bonds9

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

3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid (PubChem CID 71114761) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid
PubChem CID71114761
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid
SMILESCC(C)(C)CC1CC(c2onc(C(CCCO)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C21H33NO4/c1-21(2,3)12-13-9-16(10-13)20-18(14-6-7-14)19(22-26-20)15(5-4-8-23)11-17(24)25/h13-16,23H,4-12H2,1-3H3,(H,24,25)
InChIKeyLQTHBLLWHZRKDT-UHFFFAOYSA-N
XLogP4.81
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-hydroxyhexanoic acid?
The IUPAC name of 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid (CID 71114761) is 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid.
What is the SMILES notation for 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid?
The canonical SMILES for 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid is CC(C)(C)CC1CC(c2onc(C(CCCO)CC(=O)O)c2C2CC2)C1.
What is the InChIKey of 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid?
The InChIKey is LQTHBLLWHZRKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-21(2,3)12-13-9-16(10-13)20-18(14-6-7-14)19(22-26-20)15(5-4-8-23)11-17(24)25/h13-16,23H,4-12H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid?
3-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid has a molecular weight of 363.50 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-hydroxyhexanoic acid is sourced from PubChem (CID 71114761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).