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

C14H19NO5S — CID 53382882

IUPACmethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO5S/c1-10-4-6-12(7-5-10)21(17,18)15-11(2)9-20-13(15)8-14(16)19-3/h4-7,11,13H,8-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyBHVSUBMUOJTAOD-AAEUAGOBSA-N
MW313.38 g/mol
LogP1.29
Rot. Bonds4

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

methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53382882) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID53382882
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO5S/c1-10-4-6-12(7-5-10)21(17,18)15-11(2)9-20-13(15)8-14(16)19-3/h4-7,11,13H,8-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyBHVSUBMUOJTAOD-AAEUAGOBSA-N
XLogP1.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 53382882) is methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is COC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is BHVSUBMUOJTAOD-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-4-6-12(7-5-10)21(17,18)15-11(2)9-20-13(15)8-14(16)19-3/h4-7,11,13H,8-9H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 313.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53382882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).