(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one

C21H20F3NO3 — CID 102486714

IUPAC(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@H](c2ccccc2)C(F)(F)F)[C@H]1Cc1ccccc1
InChIInChI=1S/C21H20F3NO3/c1-20(2)16(13-14-9-5-3-6-10-14)25(19(27)28-20)18(26)17(21(22,23)24)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyLPJTYTBJGOPASJ-IRXDYDNUSA-N
MW391.39 g/mol
LogP4.70
Rot. Bonds4

About (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 102486714) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID102486714
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@H](c2ccccc2)C(F)(F)F)[C@H]1Cc1ccccc1
InChIInChI=1S/C21H20F3NO3/c1-20(2)16(13-14-9-5-3-6-10-14)25(19(27)28-20)18(26)17(21(22,23)24)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyLPJTYTBJGOPASJ-IRXDYDNUSA-N
XLogP4.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
3-Methyl-8-(3-methyl-2-phenylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70719728
R62Tjm8EK3
CID 10915654
(R)-4-benzyl-3-((S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl)oxazolidin-2-one
CID 10960394
(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-3-fluoropent-4-enoyl]-1,3-oxazolidin-2-one
CID 11566827
(4R)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 24905500
(4R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 24905501
(S)-3-((2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl)-4-benzyloxazolidin-2-one
CID 25205013
(4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
CID 42646468
(4R)-4-benzyl-3-[(1S,2R,3R,6R)-3-fluoro-6-methyl-4-methylidene-2-phenylcyclohexanecarbonyl]-1,3-oxazolidin-2-one
CID 57801774
(S)-4-benzyl-3-((S)-4,4,4-trifluoro-3-methylbutanoyl)oxazolidin-2-one
CID 57884386
(4S)-4-benzyl-3-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 59130972

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one (CID 102486714) is (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@H](c2ccccc2)C(F)(F)F)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is LPJTYTBJGOPASJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-20(2)16(13-14-9-5-3-6-10-14)25(19(27)28-20)18(26)17(21(22,23)24)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 391.39 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,3,3-trifluoro-2-phenylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102486714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).