(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate

C21H27NO4S — CID 23039932

IUPAC(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate
SMILESCC(C)(C)N1CC(COS(=O)(=O)Cc2ccccc2)OC1c1ccccc1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)22-14-19(26-20(22)18-12-8-5-9-13-18)15-25-27(23,24)16-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3
InChIKeySONOVJGELMLRKI-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.73
Rot. Bonds6

About (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate

(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate (PubChem CID 23039932) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate.

Molecular Properties

Compound Name(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate
PubChem CID23039932
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate
SMILESCC(C)(C)N1CC(COS(=O)(=O)Cc2ccccc2)OC1c1ccccc1
InChIInChI=1S/C21H27NO4S/c1-21(2,3)22-14-19(26-20(22)18-12-8-5-9-13-18)15-25-27(23,24)16-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3
InChIKeySONOVJGELMLRKI-UHFFFAOYSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.73
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-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate?
The IUPAC name of (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate (CID 23039932) is (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate.
What is the SMILES notation for (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate?
The canonical SMILES for (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate is CC(C)(C)N1CC(COS(=O)(=O)Cc2ccccc2)OC1c1ccccc1.
What is the InChIKey of (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate?
The InChIKey is SONOVJGELMLRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-21(2,3)22-14-19(26-20(22)18-12-8-5-9-13-18)15-25-27(23,24)16-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3.
What are the key properties of (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate?
(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate has a molecular weight of 389.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl phenylmethanesulfonate is sourced from PubChem (CID 23039932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).