tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate

C23H29NO7S — CID 10863545

IUPACtert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2C(C)(C(=O)OC(C)(C)C)COS2(=O)=O)cc1
InChIInChI=1S/C23H29NO7S/c1-22(2,3)31-21(25)23(4)15-30-32(26,27)24(23)20(16-7-11-18(28-5)12-8-16)17-9-13-19(29-6)14-10-17/h7-14,20H,15H2,1-6H3
InChIKeyAVROXMBVHYCGCM-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.47
Rot. Bonds6

About tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate

tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate (PubChem CID 10863545) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate
PubChem CID10863545
Molecular FormulaC23H29NO7S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Nametert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2C(C)(C(=O)OC(C)(C)C)COS2(=O)=O)cc1
InChIInChI=1S/C23H29NO7S/c1-22(2,3)31-21(25)23(4)15-30-32(26,27)24(23)20(16-7-11-18(28-5)12-8-16)17-9-13-19(29-6)14-10-17/h7-14,20H,15H2,1-6H3
InChIKeyAVROXMBVHYCGCM-UHFFFAOYSA-N
XLogP3.47
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate?
The IUPAC name of tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate (CID 10863545) is tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate is COc1ccc(C(c2ccc(OC)cc2)N2C(C)(C(=O)OC(C)(C)C)COS2(=O)=O)cc1.
What is the InChIKey of tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate?
The InChIKey is AVROXMBVHYCGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-22(2,3)31-21(25)23(4)15-30-32(26,27)24(23)20(16-7-11-18(28-5)12-8-16)17-9-13-19(29-6)14-10-17/h7-14,20H,15H2,1-6H3.
What are the key properties of tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate?
tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate has a molecular weight of 463.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate is sourced from PubChem (CID 10863545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).