(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one

C14H14F3NO3 — CID 71477692

IUPAC(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
SMILESO=C(CCC(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)7-6-12(19)18-11(9-21-13(18)20)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyXPGZSCXWDAPVIM-NSHDSACASA-N
MW301.26 g/mol
LogP2.92
Rot. Bonds4

About (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one (PubChem CID 71477692) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
PubChem CID71477692
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
SMILESO=C(CCC(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)7-6-12(19)18-11(9-21-13(18)20)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKeyXPGZSCXWDAPVIM-NSHDSACASA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
4-benzyl-3-(3-cyclohexylpropanoyl)-1,3-oxazolidin-2-one
CID 19797155
(4S)-4-benzyl-3-(4-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 10592004
1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,4-dione
CID 176582828
(4S)-4-benzyl-3-pent-4-ynoyl-1,3-oxazolidin-2-one
CID 102401586
(4R)-4-benzyl-3-(6-phenylhexanoyl)-1,3-oxazolidin-2-one
CID 70251380
(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343
4-benzyl-3-(3-hydroxy-3-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 118938439

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one (CID 71477692) is (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one is O=C(CCC(F)(F)F)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one?
The InChIKey is XPGZSCXWDAPVIM-NSHDSACASA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)7-6-12(19)18-11(9-21-13(18)20)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one has a molecular weight of 301.26 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 71477692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).