[(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate

C12H14N2O4S — CID 141002359

IUPAC[(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CN(c2ccc(C#N)cc2)CO1
InChIInChI=1S/C12H14N2O4S/c1-19(15,16)18-8-12-7-14(9-17-12)11-4-2-10(6-13)3-5-11/h2-5,12H,7-9H2,1H3/t12-/m0/s1
InChIKeyFXQUYTKHERQNFY-LBPRGKRZSA-N
MW282.32 g/mol
LogP0.70
Rot. Bonds4

About [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate

[(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 141002359) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID141002359
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name[(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CN(c2ccc(C#N)cc2)CO1
InChIInChI=1S/C12H14N2O4S/c1-19(15,16)18-8-12-7-14(9-17-12)11-4-2-10(6-13)3-5-11/h2-5,12H,7-9H2,1H3/t12-/m0/s1
InChIKeyFXQUYTKHERQNFY-LBPRGKRZSA-N
XLogP0.70
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methyl methanesulfonate
CID 172543391
4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114217515
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
4-[6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]benzonitrile
CID 128977436
4-(3-fluoroazetidin-1-yl)benzonitrile
CID 105436418
4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzonitrile
CID 114776853
[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88794252
4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
CID 142422555
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
4-(3-cyclopropylazetidin-1-yl)benzonitrile
CID 90001838
4-cyano-N-(1,2-diethylpyrazolidin-4-yl)benzenesulfonamide
CID 6734825
4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile
CID 135337873

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 141002359) is [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1CN(c2ccc(C#N)cc2)CO1.
What is the InChIKey of [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is FXQUYTKHERQNFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19(15,16)18-8-12-7-14(9-17-12)11-4-2-10(6-13)3-5-11/h2-5,12H,7-9H2,1H3/t12-/m0/s1.
What are the key properties of [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 282.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(4-cyanophenyl)-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 141002359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).