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

C12H18BrN3O2S — CID 58185475

IUPACtert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(Br)s2)C1
InChIInChI=1S/C12H18BrN3O2S/c1-12(2,3)18-11(17)16-5-4-8(7-16)15-10-14-6-9(13)19-10/h6,8H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyKIKJLZUIDCFBJR-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.33
Rot. Bonds2

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

tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 58185475) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID58185475
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Nametert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(Br)s2)C1
InChIInChI=1S/C12H18BrN3O2S/c1-12(2,3)18-11(17)16-5-4-8(7-16)15-10-14-6-9(13)19-10/h6,8H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyKIKJLZUIDCFBJR-UHFFFAOYSA-N
XLogP3.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate (CID 58185475) is tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(Br)s2)C1.
What is the InChIKey of tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is KIKJLZUIDCFBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-12(2,3)18-11(17)16-5-4-8(7-16)15-10-14-6-9(13)19-10/h6,8H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 348.27 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58185475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).