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

C15H23NO4S — CID 20528967

IUPAC(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)CO2)cc1
InChIInChI=1S/C15H23NO4S/c1-12-5-7-14(8-6-12)21(17,18)20-10-13-9-16(11-19-13)15(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyBJZVXNDTTLJLBM-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.16
Rot. Bonds4

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

(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (PubChem CID 20528967) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
PubChem CID20528967
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)CO2)cc1
InChIInChI=1S/C15H23NO4S/c1-12-5-7-14(8-6-12)21(17,18)20-10-13-9-16(11-19-13)15(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyBJZVXNDTTLJLBM-UHFFFAOYSA-N
XLogP2.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.16
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-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (CID 20528967) is (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)CO2)cc1.
What is the InChIKey of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is BJZVXNDTTLJLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12-5-7-14(8-6-12)21(17,18)20-10-13-9-16(11-19-13)15(2,3)4/h5-8,13H,9-11H2,1-4H3.
What are the key properties of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 313.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 20528967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).