tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate

C18H27NO6S — CID 154881588

IUPACtert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(=O)OC(C)(C)C)C(C)(C)O2)cc1
InChIInChI=1S/C18H27NO6S/c1-13-7-9-15(10-8-13)26(21,22)23-12-14-11-19(18(5,6)24-14)16(20)25-17(2,3)4/h7-10,14H,11-12H2,1-6H3
InChIKeyXNICTEZCTIMXHS-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 154881588) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID154881588
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Nametert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(=O)OC(C)(C)C)C(C)(C)O2)cc1
InChIInChI=1S/C18H27NO6S/c1-13-7-9-15(10-8-13)26(21,22)23-12-14-11-19(18(5,6)24-14)16(20)25-17(2,3)4/h7-10,14H,11-12H2,1-6H3
InChIKeyXNICTEZCTIMXHS-UHFFFAOYSA-N
XLogP3.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate (CID 154881588) is tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate is Cc1ccc(S(=O)(=O)OCC2CN(C(=O)OC(C)(C)C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is XNICTEZCTIMXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-13-7-9-15(10-8-13)26(21,22)23-12-14-11-19(18(5,6)24-14)16(20)25-17(2,3)4/h7-10,14H,11-12H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154881588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).