(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid

C15H17F3O4 — CID 167414677

IUPAC(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C15H17F3O4/c1-15(2,3)22-12(19)6-9(14(20)21)4-8-5-10(16)7-11(17)13(8)18/h5,7,9H,4,6H2,1-3H3,(H,20,21)/t9-/m1/s1
InChIKeyMBYPITSBRRPHPT-SECBINFHSA-N
MW318.29 g/mol
LogP3.08
Rot. Bonds5

About (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid

(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid (PubChem CID 167414677) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
PubChem CID167414677
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C15H17F3O4/c1-15(2,3)22-12(19)6-9(14(20)21)4-8-5-10(16)7-11(17)13(8)18/h5,7,9H,4,6H2,1-3H3,(H,20,21)/t9-/m1/s1
InChIKeyMBYPITSBRRPHPT-SECBINFHSA-N
XLogP3.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-chloro-2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58222058
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
(2R)-2-[(3-fluorophenoxy)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159677204
(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 167414774
2-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 174865595
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid
CID 158930446
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
tert-butyl 2-(2,3,5-trifluoroanilino)acetate
CID 55138442
2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 162411995
2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid
CID 11219971
4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate
CID 159416529
methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
CID 62812084

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid?
The IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid (CID 167414677) is (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid.
What is the SMILES notation for (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid?
The canonical SMILES for (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1F)C(=O)O.
What is the InChIKey of (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid?
The InChIKey is MBYPITSBRRPHPT-SECBINFHSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-15(2,3)22-12(19)6-9(14(20)21)4-8-5-10(16)7-11(17)13(8)18/h5,7,9H,4,6H2,1-3H3,(H,20,21)/t9-/m1/s1.
What are the key properties of (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid?
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid has a molecular weight of 318.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid is sourced from PubChem (CID 167414677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).