tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate

C14H21BrN2O2S — CID 58185544

IUPACtert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCc1ncc(Br)s1
InChIInChI=1S/C14H21BrN2O2S/c1-14(2,3)19-13(18)17-8-4-5-10(17)6-7-12-16-9-11(15)20-12/h9-10H,4-8H2,1-3H3
InChIKeyDTONJGWOXWHHMX-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 58185544) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID58185544
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Nametert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCc1ncc(Br)s1
InChIInChI=1S/C14H21BrN2O2S/c1-14(2,3)19-13(18)17-8-4-5-10(17)6-7-12-16-9-11(15)20-12/h9-10H,4-8H2,1-3H3
InChIKeyDTONJGWOXWHHMX-UHFFFAOYSA-N
XLogP4.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate (CID 58185544) is tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCc1ncc(Br)s1.
What is the InChIKey of tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is DTONJGWOXWHHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-14(2,3)19-13(18)17-8-4-5-10(17)6-7-12-16-9-11(15)20-12/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 361.31 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(5-bromo-1,3-thiazol-2-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58185544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).