[2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate

C21H31NO9S2 — CID 135031456

IUPAC[2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate
SMILESCOCC(COS(C)(=O)=O)[C@H]1OC(=O)N(Cc2ccccc2)[C@]1(COS(C)(=O)=O)C1CCC1
InChIInChI=1S/C21H31NO9S2/c1-28-13-17(14-29-32(2,24)25)19-21(18-10-7-11-18,15-30-33(3,26)27)22(20(23)31-19)12-16-8-5-4-6-9-16/h4-6,8-9,17-19H,7,10-15H2,1-3H3/t17?,19-,21-/m1/s1
InChIKeyXRGXKJIMPXKELO-FIALGKLESA-N
MW505.61 g/mol
LogP1.76
Rot. Bonds12

About [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate

[2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate (PubChem CID 135031456) has the molecular formula C21H31NO9S2 and a molecular weight of 505.61 g/mol. Its IUPAC name is [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate
PubChem CID135031456
Molecular FormulaC21H31NO9S2
Molecular Weight505.61 g/mol
Exact Mass505.14
IUPAC Name[2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate
SMILESCOCC(COS(C)(=O)=O)[C@H]1OC(=O)N(Cc2ccccc2)[C@]1(COS(C)(=O)=O)C1CCC1
InChIInChI=1S/C21H31NO9S2/c1-28-13-17(14-29-32(2,24)25)19-21(18-10-7-11-18,15-30-33(3,26)27)22(20(23)31-19)12-16-8-5-4-6-9-16/h4-6,8-9,17-19H,7,10-15H2,1-3H3/t17?,19-,21-/m1/s1
InChIKeyXRGXKJIMPXKELO-FIALGKLESA-N
XLogP1.76
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-3-benzyl-4-cyclobutyl-5-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 135031771
(4S,5R)-3-benzyl-4-cyclobutyl-5-[(2S)-1-hydroxy-3-methoxypropan-2-yl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 135032390
(2R,3S,4R)-2-benzyl-4-methoxy-3-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 122636162
[(4R)-4-benzyl-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-4-yl]methyl methanesulfonate
CID 101156493

Frequently Asked Questions

What is the IUPAC name of [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate?
The IUPAC name of [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate (CID 135031456) is [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate.
What is the SMILES notation for [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate?
The canonical SMILES for [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate is COCC(COS(C)(=O)=O)[C@H]1OC(=O)N(Cc2ccccc2)[C@]1(COS(C)(=O)=O)C1CCC1.
What is the InChIKey of [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate?
The InChIKey is XRGXKJIMPXKELO-FIALGKLESA-N. The full InChI is InChI=1S/C21H31NO9S2/c1-28-13-17(14-29-32(2,24)25)19-21(18-10-7-11-18,15-30-33(3,26)27)22(20(23)31-19)12-16-8-5-4-6-9-16/h4-6,8-9,17-19H,7,10-15H2,1-3H3/t17?,19-,21-/m1/s1.
What are the key properties of [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate?
[2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate has a molecular weight of 505.61 g/mol, XLogP of 1.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S,5R)-3-benzyl-4-cyclobutyl-4-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-5-yl]-3-methoxypropyl] methanesulfonate is sourced from PubChem (CID 135031456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).