[(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

C15H21NO5S — CID 13178154

IUPAC[(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(C)(C)C)C(=O)O2)cc1
InChIInChI=1S/C15H21NO5S/c1-11-5-7-13(8-6-11)22(18,19)20-10-12-9-16(14(17)21-12)15(2,3)4/h5-8,12H,9-10H2,1-4H3/t12-/m0/s1
InChIKeyAMLLKTNBWNUPMG-LBPRGKRZSA-N
MW327.40 g/mol
LogP2.32
Rot. Bonds4

About [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

[(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 13178154) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID13178154
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name[(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(C)(C)C)C(=O)O2)cc1
InChIInChI=1S/C15H21NO5S/c1-11-5-7-13(8-6-11)22(18,19)20-10-12-9-16(14(17)21-12)15(2,3)4/h5-8,12H,9-10H2,1-4H3/t12-/m0/s1
InChIKeyAMLLKTNBWNUPMG-LBPRGKRZSA-N
XLogP2.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-{1-[(4-Methylphenyl)sulfonyl]propyl}-1,3-oxazolan-2-one
CID 3636890
3-Isopropyl-5-(4-toluenesulfonyloxymethyl)oxazolidin-2-one
CID 195162
3-[(4-Methylphenyl)sulfonyl]-1,3-oxazolidin-2-one
CID 809333
tert-Butyl (2S)-2-(((4-methylbenzene-1-sulfonyl)oxy)methyl)pyrrolidine-1-carboxylate
CID 11783214
Toluene-4-sulfonic acid 3-isopropyl-2-oxo-oxazolidin-5-ylmethyl ester
CID 557631
(3aS,6aR)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 10956852
(3aR,6aS)-3-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 10967880
(4S)-5-ethenyl-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101390754
((S)-3-(Tert-butoxycarbonyl)-2,2-dimethyloxazolidin-4-YL)methyl 4-methylbenzenesulfonate
CID 10786336
tert-butyl (2S,4S)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 58980841
(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate
CID 87862449

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (CID 13178154) is [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C(C)(C)C)C(=O)O2)cc1.
What is the InChIKey of [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is AMLLKTNBWNUPMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11-5-7-13(8-6-11)22(18,19)20-10-12-9-16(14(17)21-12)15(2,3)4/h5-8,12H,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
[(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 327.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13178154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).