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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Related Compounds

tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate
CID 91099722
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate
CID 101345556
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 101449146
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
tert-butyl (4R)-4-methyl-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 171592514
(2R)-2-[amino-(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363280
(2R)-2-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate
CID 7146133

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).