(4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one

C25H29NO6S — CID 67486811

IUPAC(4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H29NO6S/c1-33(29,30)22-9-7-20(8-10-22)23(16-19-11-13-31-14-12-19)24(27)26-21(17-32-25(26)28)15-18-5-3-2-4-6-18/h2-10,19,21,23H,11-17H2,1H3/t21-,23-/m1/s1
InChIKeyPBCYQPBAGFJYMO-FYYLOGMGSA-N
MW471.58 g/mol
LogP3.58
Rot. Bonds7

About (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one (PubChem CID 67486811) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one
PubChem CID67486811
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name(4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H29NO6S/c1-33(29,30)22-9-7-20(8-10-22)23(16-19-11-13-31-14-12-19)24(27)26-21(17-32-25(26)28)15-18-5-3-2-4-6-18/h2-10,19,21,23H,11-17H2,1H3/t21-,23-/m1/s1
InChIKeyPBCYQPBAGFJYMO-FYYLOGMGSA-N
XLogP3.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one (CID 67486811) is (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one is CS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PBCYQPBAGFJYMO-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-33(29,30)22-9-7-20(8-10-22)23(16-19-11-13-31-14-12-19)24(27)26-21(17-32-25(26)28)15-18-5-3-2-4-6-18/h2-10,19,21,23H,11-17H2,1H3/t21-,23-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 471.58 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67486811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).