3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one

C11H11F3N2O3 — CID 45140681

IUPAC3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1ccc[nH]1)C(F)(F)F)N1CCOC1=O
InChIInChI=1S/C11H11F3N2O3/c12-11(13,14)7(8-2-1-3-15-8)6-9(17)16-4-5-19-10(16)18/h1-3,7,15H,4-6H2/t7-/m0/s1
InChIKeyHRYDCAPQASICJW-ZETCQYMHSA-N
MW276.21 g/mol
LogP2.03
Rot. Bonds3

About 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one

3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one (PubChem CID 45140681) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one
PubChem CID45140681
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1ccc[nH]1)C(F)(F)F)N1CCOC1=O
InChIInChI=1S/C11H11F3N2O3/c12-11(13,14)7(8-2-1-3-15-8)6-9(17)16-4-5-19-10(16)18/h1-3,7,15H,4-6H2/t7-/m0/s1
InChIKeyHRYDCAPQASICJW-ZETCQYMHSA-N
XLogP2.03
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one (CID 45140681) is 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one is O=C(C[C@@H](c1ccc[nH]1)C(F)(F)F)N1CCOC1=O.
What is the InChIKey of 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is HRYDCAPQASICJW-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c12-11(13,14)7(8-2-1-3-15-8)6-9(17)16-4-5-19-10(16)18/h1-3,7,15H,4-6H2/t7-/m0/s1.
What are the key properties of 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 276.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 45140681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).