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

C18H17F3N2O3 — CID 139176095

IUPAC(4S)-4-benzyl-3-[(3R)-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)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)14(15-7-4-8-22-15)10-16(24)23-13(11-26-17(23)25)9-12-5-2-1-3-6-12/h1-8,13-14,22H,9-11H2/t13-,14+/m0/s1
InChIKeySXWPEPLEEUWVKA-UONOGXRCSA-N
MW366.34 g/mol
LogP3.64
Rot. Bonds5

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

(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one (PubChem CID 139176095) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one
PubChem CID139176095
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name(4S)-4-benzyl-3-[(3R)-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)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)14(15-7-4-8-22-15)10-16(24)23-13(11-26-17(23)25)9-12-5-2-1-3-6-12/h1-8,13-14,22H,9-11H2/t13-,14+/m0/s1
InChIKeySXWPEPLEEUWVKA-UONOGXRCSA-N
XLogP3.64
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one (CID 139176095) is (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3R)-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)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is SXWPEPLEEUWVKA-UONOGXRCSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c19-18(20,21)14(15-7-4-8-22-15)10-16(24)23-13(11-26-17(23)25)9-12-5-2-1-3-6-12/h1-8,13-14,22H,9-11H2/t13-,14+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 366.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3R)-4,4,4-trifluoro-3-(1H-pyrrol-2-yl)butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139176095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).