(4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one

C31H28NO3P — CID 11477431

IUPAC(4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@H](c1ccccc1)P(c1ccccc1)c1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H28NO3P/c33-30(32-26(23-35-31(32)34)21-24-13-5-1-6-14-24)22-29(25-15-7-2-8-16-25)36(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,26,29H,21-23H2/t26-,29+/m0/s1
InChIKeyANVNAPWITOXGOX-LITSAYRRSA-N
MW493.54 g/mol
LogP5.84
Rot. Bonds8

About (4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 11477431) has the molecular formula C31H28NO3P and a molecular weight of 493.54 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID11477431
Molecular FormulaC31H28NO3P
Molecular Weight493.54 g/mol
Exact Mass493.18
IUPAC Name(4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@H](c1ccccc1)P(c1ccccc1)c1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H28NO3P/c33-30(32-26(23-35-31(32)34)21-24-13-5-1-6-14-24)22-29(25-15-7-2-8-16-25)36(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,26,29H,21-23H2/t26-,29+/m0/s1
InChIKeyANVNAPWITOXGOX-LITSAYRRSA-N
XLogP5.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287
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
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one
CID 177137787
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-(4-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 10592004
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4S)-4-benzyl-3-[(2R)-3-diphenylphosphanyl-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 25266516
benzyl (3S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-oxo-3-propan-2-ylpentanoate
CID 10764752
(4R)-4-benzyl-3-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215
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-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one (CID 11477431) is (4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one is O=C(C[C@H](c1ccccc1)P(c1ccccc1)c1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is ANVNAPWITOXGOX-LITSAYRRSA-N. The full InChI is InChI=1S/C31H28NO3P/c33-30(32-26(23-35-31(32)34)21-24-13-5-1-6-14-24)22-29(25-15-7-2-8-16-25)36(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,26,29H,21-23H2/t26-,29+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 493.54 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3R)-3-diphenylphosphanyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11477431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).