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

C15H21NO5S — CID 3020360

IUPAC(3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(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
InChIKeyAMLLKTNBWNUPMG-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.32
Rot. Bonds4

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

(3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (PubChem CID 3020360) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is (3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
PubChem CID3020360
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name(3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(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
InChIKeyAMLLKTNBWNUPMG-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (CID 3020360) is (3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)C(=O)O2)cc1.
What is the InChIKey of (3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is AMLLKTNBWNUPMG-UHFFFAOYSA-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.
What are the key properties of (3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
(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 (3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3020360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).