3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid

C25H26F2N2O7 — CID 67316353

IUPAC3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOCC1[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C25H26F2N2O7/c26-17-8-16(9-18(27)12-17)11-20(22(30)21-14-35-7-6-28(21)24(32)33)23(31)29-19(13-36-25(29)34)10-15-4-2-1-3-5-15/h1-5,8-9,12,19-22,30H,6-7,10-11,13-14H2,(H,32,33)/t19?,20-,21?,22-/m0/s1
InChIKeyKTZRSBZAGKBZLX-XLCOUGHXSA-N
MW504.49 g/mol
LogP2.45
Rot. Bonds7

About 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid

3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid (PubChem CID 67316353) has the molecular formula C25H26F2N2O7 and a molecular weight of 504.49 g/mol. Its IUPAC name is 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid
PubChem CID67316353
Molecular FormulaC25H26F2N2O7
Molecular Weight504.49 g/mol
Exact Mass504.17
IUPAC Name3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOCC1[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C25H26F2N2O7/c26-17-8-16(9-18(27)12-17)11-20(22(30)21-14-35-7-6-28(21)24(32)33)23(31)29-19(13-36-25(29)34)10-15-4-2-1-3-5-15/h1-5,8-9,12,19-22,30H,6-7,10-11,13-14H2,(H,32,33)/t19?,20-,21?,22-/m0/s1
InChIKeyKTZRSBZAGKBZLX-XLCOUGHXSA-N
XLogP2.45
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid?
The IUPAC name of 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid (CID 67316353) is 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid?
The canonical SMILES for 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid is O=C(O)N1CCOCC1[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)C(=O)N1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid?
The InChIKey is KTZRSBZAGKBZLX-XLCOUGHXSA-N. The full InChI is InChI=1S/C25H26F2N2O7/c26-17-8-16(9-18(27)12-17)11-20(22(30)21-14-35-7-6-28(21)24(32)33)23(31)29-19(13-36-25(29)34)10-15-4-2-1-3-5-15/h1-5,8-9,12,19-22,30H,6-7,10-11,13-14H2,(H,32,33)/t19?,20-,21?,22-/m0/s1.
What are the key properties of 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid?
3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid has a molecular weight of 504.49 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 67316353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).