tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate

C15H22N2O5S — CID 58513752

IUPACtert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)COC1(c2nccs2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H22N2O5S/c1-14(2,3)22-13(19)17-7-5-15(10-17,12-16-6-8-23-12)21-9-11(18)20-4/h6,8H,5,7,9-10H2,1-4H3
InChIKeyXCYSSEAKWQYBMI-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.17
Rot. Bonds4

About tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58513752) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID58513752
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nametert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)COC1(c2nccs2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H22N2O5S/c1-14(2,3)22-13(19)17-7-5-15(10-17,12-16-6-8-23-12)21-9-11(18)20-4/h6,8H,5,7,9-10H2,1-4H3
InChIKeyXCYSSEAKWQYBMI-UHFFFAOYSA-N
XLogP2.17
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (CID 58513752) is tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate is COC(=O)COC1(c2nccs2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is XCYSSEAKWQYBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-14(2,3)22-13(19)17-7-5-15(10-17,12-16-6-8-23-12)21-9-11(18)20-4/h6,8H,5,7,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxy-2-oxoethoxy)-3-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58513752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).