tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate

C19H29NO5S — CID 68538506

IUPACtert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate
SMILESCOc1ccc(CC2COS(=O)N2C(C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C19H29NO5S/c1-13(2)17(18(21)25-19(3,4)5)20-15(12-24-26(20)22)11-14-7-9-16(23-6)10-8-14/h7-10,13,15,17H,11-12H2,1-6H3
InChIKeyLNMGIGSCAVZLQU-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.88
Rot. Bonds6

About tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate

tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate (PubChem CID 68538506) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate
PubChem CID68538506
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Nametert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate
SMILESCOc1ccc(CC2COS(=O)N2C(C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C19H29NO5S/c1-13(2)17(18(21)25-19(3,4)5)20-15(12-24-26(20)22)11-14-7-9-16(23-6)10-8-14/h7-10,13,15,17H,11-12H2,1-6H3
InChIKeyLNMGIGSCAVZLQU-UHFFFAOYSA-N
XLogP2.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate (CID 68538506) is tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate is COc1ccc(CC2COS(=O)N2C(C(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate?
The InChIKey is LNMGIGSCAVZLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-13(2)17(18(21)25-19(3,4)5)20-15(12-24-26(20)22)11-14-7-9-16(23-6)10-8-14/h7-10,13,15,17H,11-12H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate?
tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate has a molecular weight of 383.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate is sourced from PubChem (CID 68538506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).