benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H25NO5S — CID 175357947

IUPACbenzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCS(=O)(=O)c1ccc(C2COC(C)(C)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO5S/c1-4-28(24,25)18-12-10-17(11-13-18)19-15-27-21(2,3)22(19)20(23)26-14-16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3
InChIKeyLRTCTTZGOUXBOO-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.93
Rot. Bonds5

About benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 175357947) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID175357947
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namebenzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCS(=O)(=O)c1ccc(C2COC(C)(C)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO5S/c1-4-28(24,25)18-12-10-17(11-13-18)19-15-27-21(2,3)22(19)20(23)26-14-16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3
InChIKeyLRTCTTZGOUXBOO-UHFFFAOYSA-N
XLogP3.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 175357947) is benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCS(=O)(=O)c1ccc(C2COC(C)(C)N2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LRTCTTZGOUXBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-28(24,25)18-12-10-17(11-13-18)19-15-27-21(2,3)22(19)20(23)26-14-16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3.
What are the key properties of benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-ethylsulfonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 175357947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).