tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate

C16H20ClFO4 — CID 16725260

IUPACtert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate
SMILESC[C@@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](O)c1c(F)cccc1Cl
InChIInChI=1S/C16H20ClFO4/c1-9(12(19)8-13(20)22-16(2,3)4)15(21)14-10(17)6-5-7-11(14)18/h5-7,9,15,21H,8H2,1-4H3/t9-,15+/m0/s1
InChIKeyZUGSSFUSTAGFFJ-BJOHPYRUSA-N
MW330.78 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate

tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate (PubChem CID 16725260) has the molecular formula C16H20ClFO4 and a molecular weight of 330.78 g/mol. Its IUPAC name is tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate
PubChem CID16725260
Molecular FormulaC16H20ClFO4
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Nametert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate
SMILESC[C@@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](O)c1c(F)cccc1Cl
InChIInChI=1S/C16H20ClFO4/c1-9(12(19)8-13(20)22-16(2,3)4)15(21)14-10(17)6-5-7-11(14)18/h5-7,9,15,21H,8H2,1-4H3/t9-,15+/m0/s1
InChIKeyZUGSSFUSTAGFFJ-BJOHPYRUSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate?
The IUPAC name of tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate (CID 16725260) is tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate.
What is the SMILES notation for tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate?
The canonical SMILES for tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate is C[C@@H](C(=O)CC(=O)OC(C)(C)C)[C@@H](O)c1c(F)cccc1Cl.
What is the InChIKey of tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate?
The InChIKey is ZUGSSFUSTAGFFJ-BJOHPYRUSA-N. The full InChI is InChI=1S/C16H20ClFO4/c1-9(12(19)8-13(20)22-16(2,3)4)15(21)14-10(17)6-5-7-11(14)18/h5-7,9,15,21H,8H2,1-4H3/t9-,15+/m0/s1.
What are the key properties of tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate?
tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate has a molecular weight of 330.78 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate is sourced from PubChem (CID 16725260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).