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

C22H32BNO8S — CID 123601799

IUPACethyl 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
SMILESCCOC(=O)C(C)(CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)O1)S(C)(=O)=O
InChIInChI=1S/C22H32BNO8S/c1-8-29-18(25)22(6,33(7,27)28)13-17-14-24(19(26)30-17)16-11-9-15(10-12-16)23-31-20(2,3)21(4,5)32-23/h9-12,17H,8,13-14H2,1-7H3
InChIKeyNOQWJQMYIFWJIB-UHFFFAOYSA-N
MW481.38 g/mol
LogP2.07
Rot. Bonds7

About 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

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 (PubChem CID 123601799) has the molecular formula C22H32BNO8S and a molecular weight of 481.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID123601799
Molecular FormulaC22H32BNO8S
Molecular Weight481.38 g/mol
Exact Mass481.19
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C)(CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)O1)S(C)(=O)=O
InChIInChI=1S/C22H32BNO8S/c1-8-29-18(25)22(6,33(7,27)28)13-17-14-24(19(26)30-17)16-11-9-15(10-12-16)23-31-20(2,3)21(4,5)32-23/h9-12,17H,8,13-14H2,1-7H3
InChIKeyNOQWJQMYIFWJIB-UHFFFAOYSA-N
XLogP2.07
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-3-[(5S)-3-(3-methyl-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methylsulfonylpropanoate
CID 118050566
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-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050525
3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050574
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 159971603
3-[3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050768
(2R)-N-hydroxy-3-[(5S)-3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118051026
3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050936
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C)(CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)O1)S(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is NOQWJQMYIFWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BNO8S/c1-8-29-18(25)22(6,33(7,27)28)13-17-14-24(19(26)30-17)16-11-9-15(10-12-16)23-31-20(2,3)21(4,5)32-23/h9-12,17H,8,13-14H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 481.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123601799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).