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

C18H21NO6S — CID 144840869

IUPACethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESC#Cc1ccc(N2C[C@H](C[C@](C)(C(=O)OCC)S(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C18H21NO6S/c1-5-13-7-9-14(10-8-13)19-12-15(25-17(19)21)11-18(3,26(4,22)23)16(20)24-6-2/h1,7-10,15H,6,11-12H2,2-4H3/t15-,18+/m0/s1
InChIKeyXQGUWDPIPJNJQA-MAUKXSAKSA-N
MW379.43 g/mol
LogP1.75
Rot. Bonds6

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

ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate (PubChem CID 144840869) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
PubChem CID144840869
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Nameethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
SMILESC#Cc1ccc(N2C[C@H](C[C@](C)(C(=O)OCC)S(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C18H21NO6S/c1-5-13-7-9-14(10-8-13)19-12-15(25-17(19)21)11-18(3,26(4,22)23)16(20)24-6-2/h1,7-10,15H,6,11-12H2,2-4H3/t15-,18+/m0/s1
InChIKeyXQGUWDPIPJNJQA-MAUKXSAKSA-N
XLogP1.75
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.75
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

3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050525
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
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-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate
CID 118050566
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 3-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118050600
3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050574
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050858
(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
3-[3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050768
(2R)-3-[(5S)-3-[4-(5-hydroxypent-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050814

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The IUPAC name of ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate (CID 144840869) is ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate.
What is the SMILES notation for ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The canonical SMILES for ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate is C#Cc1ccc(N2C[C@H](C[C@](C)(C(=O)OCC)S(C)(=O)=O)OC2=O)cc1.
What is the InChIKey of ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate?
The InChIKey is XQGUWDPIPJNJQA-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-5-13-7-9-14(10-8-13)19-12-15(25-17(19)21)11-18(3,26(4,22)23)16(20)24-6-2/h1,7-10,15H,6,11-12H2,2-4H3/t15-,18+/m0/s1.
What are the key properties of ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate?
ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate has a molecular weight of 379.43 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[(5S)-3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate is sourced from PubChem (CID 144840869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).