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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Related Compounds

Ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexanecarboxylate
CID 569723
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 11065778
methyl 4-[(1S,2S)-1-hydroxy-2-methyl-5-[(2-methylpropan-2-yl)oxy]-3,5-dioxopentyl]benzoate
CID 16725259
tert-butyl (4R,5R)-5-(2-chloro-6-fluorophenyl)-5-hydroxy-4-methyl-3-oxopentanoate
CID 16725260
(5R)-5-[(10R)-10-hydroxy-11-[2-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]ethoxy]undec-8-ynyl]-3-(2-oxopropyl)oxolan-2-one
CID 44278317
Benwamycin D
CID 155567424
tert-butyl (4R,5R)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 16725265
tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 11426669
(R)-4-Hydroxy-4-[4-(trifluoromethyl)phenyl]-2-butanone
CID 11593826
Methyl (R)-3-Hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 135005587
1,4-Benzenedipropanoic acid, beta1,beta4-dihydroxy-, 1,4-diethyl ester
CID 112573
(2S,3S,5R)-5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid
CID 10479487

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).