ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate

C20H25NO6S — CID 118050566

IUPACethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate
SMILESCC#Cc1ccc(N2C[C@H](CC(C)(C(=O)OCC)S(C)(=O)=O)OC2=O)cc1C
InChIInChI=1S/C20H25NO6S/c1-6-8-15-9-10-16(11-14(15)3)21-13-17(27-19(21)23)12-20(4,28(5,24)25)18(22)26-7-2/h9-11,17H,7,12-13H2,1-5H3/t17-,20?/m0/s1
InChIKeyKGAVMVOYTDUAGZ-DIMJTDRSSA-N
MW407.49 g/mol
LogP2.45
Rot. Bonds6

About ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate

ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate (PubChem CID 118050566) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate
PubChem CID118050566
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Nameethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate
SMILESCC#Cc1ccc(N2C[C@H](CC(C)(C(=O)OCC)S(C)(=O)=O)OC2=O)cc1C
InChIInChI=1S/C20H25NO6S/c1-6-8-15-9-10-16(11-14(15)3)21-13-17(27-19(21)23)12-20(4,28(5,24)25)18(22)26-7-2/h9-11,17H,7,12-13H2,1-5H3/t17-,20?/m0/s1
InChIKeyKGAVMVOYTDUAGZ-DIMJTDRSSA-N
XLogP2.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-3-[(5S)-3-(3-fluoro-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118059184
ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840869
ethyl 3-[3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118051082
ethyl (2R)-3-[(5S)-3-[4-(3-hydroxypropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 144840840
ethyl 2-methyl-2-methylsulfonyl-3-[2-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-5-yl]propanoate
CID 123601799
(2R)-3-[3-(3-fluoro-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118050757
ethyl 3-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118050600
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050858
3-[3-(2,3-difluoro-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050604
3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050897
3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050525
(2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate?
The IUPAC name of ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate (CID 118050566) is ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate.
What is the SMILES notation for ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate?
The canonical SMILES for ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate is CC#Cc1ccc(N2C[C@H](CC(C)(C(=O)OCC)S(C)(=O)=O)OC2=O)cc1C.
What is the InChIKey of ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate?
The InChIKey is KGAVMVOYTDUAGZ-DIMJTDRSSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-6-8-15-9-10-16(11-14(15)3)21-13-17(27-19(21)23)12-20(4,28(5,24)25)18(22)26-7-2/h9-11,17H,7,12-13H2,1-5H3/t17-,20?/m0/s1.
What are the key properties of ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate?
ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate has a molecular weight of 407.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate is sourced from PubChem (CID 118050566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).