tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate

C17H21F3O4 — CID 16725267

IUPACtert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate
SMILESC[C@H](C(=O)CC(=O)OC(C)(C)C)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3O4/c1-10(13(21)9-14(22)24-16(2,3)4)15(23)11-5-7-12(8-6-11)17(18,19)20/h5-8,10,15,23H,9H2,1-4H3/t10-,15+/m1/s1
InChIKeyIPTMGUKXDQHFTO-BMIGLBTASA-N
MW346.35 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate

tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate (PubChem CID 16725267) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate
PubChem CID16725267
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Nametert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate
SMILESC[C@H](C(=O)CC(=O)OC(C)(C)C)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3O4/c1-10(13(21)9-14(22)24-16(2,3)4)15(23)11-5-7-12(8-6-11)17(18,19)20/h5-8,10,15,23H,9H2,1-4H3/t10-,15+/m1/s1
InChIKeyIPTMGUKXDQHFTO-BMIGLBTASA-N
XLogP3.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.68
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 (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate (CID 16725267) is tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate is C[C@H](C(=O)CC(=O)OC(C)(C)C)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is IPTMGUKXDQHFTO-BMIGLBTASA-N. The full InChI is InChI=1S/C17H21F3O4/c1-10(13(21)9-14(22)24-16(2,3)4)15(23)11-5-7-12(8-6-11)17(18,19)20/h5-8,10,15,23H,9H2,1-4H3/t10-,15+/m1/s1.
What are the key properties of tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate?
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 346.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 16725267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).