ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

C15H21NO5S — CID 53382883

IUPACethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO5S/c1-4-20-15(17)9-14-16(12(3)10-21-14)22(18,19)13-7-5-11(2)6-8-13/h5-8,12,14H,4,9-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyPUICIELVKUBSCS-JSGCOSHPSA-N
MW327.40 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53382883) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID53382883
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Nameethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO5S/c1-4-20-15(17)9-14-16(12(3)10-21-14)22(18,19)13-7-5-11(2)6-8-13/h5-8,12,14H,4,9-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyPUICIELVKUBSCS-JSGCOSHPSA-N
XLogP1.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 53382883) is ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is CCOC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is PUICIELVKUBSCS-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-4-20-15(17)9-14-16(12(3)10-21-14)22(18,19)13-7-5-11(2)6-8-13/h5-8,12,14H,4,9-10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 327.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53382883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).