(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one

C23H24F3NO4 — CID 102486708

IUPAC(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@H](CCOc2ccccc2)C(F)(F)F)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H24F3NO4/c1-22(2)19(15-16-9-5-3-6-10-16)27(21(29)31-22)20(28)18(23(24,25)26)13-14-30-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyKYFDUDYYAJCZAS-OALUTQOASA-N
MW435.44 g/mol
LogP5.00
Rot. Bonds7

About (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one (PubChem CID 102486708) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one
PubChem CID102486708
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@H](CCOc2ccccc2)C(F)(F)F)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H24F3NO4/c1-22(2)19(15-16-9-5-3-6-10-16)27(21(29)31-22)20(28)18(23(24,25)26)13-14-30-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyKYFDUDYYAJCZAS-OALUTQOASA-N
XLogP5.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluorophenoxy)-1-(3-phenylpyrrolidin-1-yl)ethanone
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US11141410, Example 90
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tert-butyl (2S)-2-[[(E)-8-(4-phenoxyphenyl)oct-7-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145969592
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylphenoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 145960399
tert-butyl (4S)-2,2-dimethyl-4-[(3-phenylphenoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 145962795
tert-butyl (2S)-2-[[(E)-11-(4-phenoxyphenyl)undec-10-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145965579
tert-butyl (2S)-2-[[(E)-10-(4-phenoxyphenyl)dec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145974435
(4S)-4-benzyl-3-[(2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 139039335
(4S)-3-[(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134465878
(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 90694992
(5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one
CID 164666021

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one (CID 102486708) is (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@H](CCOc2ccccc2)C(F)(F)F)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is KYFDUDYYAJCZAS-OALUTQOASA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-22(2)19(15-16-9-5-3-6-10-16)27(21(29)31-22)20(28)18(23(24,25)26)13-14-30-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 435.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102486708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).