3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one

C12H12F3NO5 — CID 134946660

IUPAC3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@]1([C@H](CC(=O)N2CCOC2=O)C(F)(F)F)C=CC(=O)O1
InChIInChI=1S/C12H12F3NO5/c1-11(3-2-9(18)21-11)7(12(13,14)15)6-8(17)16-4-5-20-10(16)19/h2-3,7H,4-6H2,1H3/t7-,11-/m0/s1
InChIKeyVBHJPSLWUFUHSP-CPCISQLKSA-N
MW307.22 g/mol
LogP1.41
Rot. Bonds3

About 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one

3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one (PubChem CID 134946660) has the molecular formula C12H12F3NO5 and a molecular weight of 307.22 g/mol. Its IUPAC name is 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one
PubChem CID134946660
Molecular FormulaC12H12F3NO5
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Name3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@]1([C@H](CC(=O)N2CCOC2=O)C(F)(F)F)C=CC(=O)O1
InChIInChI=1S/C12H12F3NO5/c1-11(3-2-9(18)21-11)7(12(13,14)15)6-8(17)16-4-5-20-10(16)19/h2-3,7H,4-6H2,1H3/t7-,11-/m0/s1
InChIKeyVBHJPSLWUFUHSP-CPCISQLKSA-N
XLogP1.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-(3-ethylpentanoyl)-1,3-oxazolidin-2-one
CID 15521538
3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 10352137
3-[(3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 101146579
3-[(3S)-3-(3-bromoanilino)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
CID 122381558
3-[(3R)-3-sulfanylhexanoyl]-1,3-oxazolidin-2-one
CID 102035689
3-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one
CID 15890022
3-[4,4,4-trifluoro-3-(1-prop-2-enylpyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one
CID 45140682
5-methyl-5-(2,2,2-trifluoroethyl)furan-2-one
CID 57457743
3-(3-cyclohexylbutanoyl)-1,3-oxazolidin-2-one
CID 102445066
3-(2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 10397067
ethane;3-[3-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoyl]-1,3-oxazolidin-2-one
CID 144917286

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one (CID 134946660) is 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one is C[C@@]1([C@H](CC(=O)N2CCOC2=O)C(F)(F)F)C=CC(=O)O1.
What is the InChIKey of 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is VBHJPSLWUFUHSP-CPCISQLKSA-N. The full InChI is InChI=1S/C12H12F3NO5/c1-11(3-2-9(18)21-11)7(12(13,14)15)6-8(17)16-4-5-20-10(16)19/h2-3,7H,4-6H2,1H3/t7-,11-/m0/s1.
What are the key properties of 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one?
3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 307.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4,4,4-trifluoro-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134946660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).