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

C16H25NO4S — CID 21322393

IUPAC(3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)C(C)O2)cc1
InChIInChI=1S/C16H25NO4S/c1-12-6-8-15(9-7-12)22(18,19)20-11-14-10-17(13(2)21-14)16(3,4)5/h6-9,13-14H,10-11H2,1-5H3
InChIKeyYSKYWFDNCWOGPY-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.55
Rot. Bonds4

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

(3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (PubChem CID 21322393) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is (3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
PubChem CID21322393
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name(3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)C(C)O2)cc1
InChIInChI=1S/C16H25NO4S/c1-12-6-8-15(9-7-12)22(18,19)20-11-14-10-17(13(2)21-14)16(3,4)5/h6-9,13-14H,10-11H2,1-5H3
InChIKeyYSKYWFDNCWOGPY-UHFFFAOYSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.55
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-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (CID 21322393) is (3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)C(C)O2)cc1.
What is the InChIKey of (3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is YSKYWFDNCWOGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-12-6-8-15(9-7-12)22(18,19)20-11-14-10-17(13(2)21-14)16(3,4)5/h6-9,13-14H,10-11H2,1-5H3.
What are the key properties of (3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
(3-tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 327.45 g/mol, XLogP of 2.55, 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-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 21322393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).