tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate

C23H29NO5S — CID 91099722

IUPACtert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2SOCC2(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29NO5S/c1-22(2,3)29-21(25)23(4)15-28-30-24(23)20(16-7-11-18(26-5)12-8-16)17-9-13-19(27-6)14-10-17/h7-14,20H,15H2,1-6H3
InChIKeyWIHVQEBORZNMFJ-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate

tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate (PubChem CID 91099722) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate
PubChem CID91099722
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Nametert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2SOCC2(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29NO5S/c1-22(2,3)29-21(25)23(4)15-28-30-24(23)20(16-7-11-18(26-5)12-8-16)17-9-13-19(27-6)14-10-17/h7-14,20H,15H2,1-6H3
InChIKeyWIHVQEBORZNMFJ-UHFFFAOYSA-N
XLogP4.79
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyl-2,2-dioxooxathiazolidine-4-carboxylate
CID 10863545
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
tert-butyl 3-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 101449146
(2R)-2-[amino-(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363280
tert-butyl 2-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 71912101
tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
CID 132551102
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate
CID 51031274

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate?
The IUPAC name of tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate (CID 91099722) is tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate is COc1ccc(C(c2ccc(OC)cc2)N2SOCC2(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate?
The InChIKey is WIHVQEBORZNMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-22(2,3)29-21(25)23(4)15-28-30-24(23)20(16-7-11-18(26-5)12-8-16)17-9-13-19(27-6)14-10-17/h7-14,20H,15H2,1-6H3.
What are the key properties of tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate?
tert-butyl 3-[bis(4-methoxyphenyl)methyl]-4-methyloxathiazolidine-4-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 4.79, 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-methyloxathiazolidine-4-carboxylate is sourced from PubChem (CID 91099722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).