tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate

C12H18FN3O2S — CID 66862699

IUPACtert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate
SMILESCN(c1ncc(F)s1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18FN3O2S/c1-12(2,3)18-11(17)16-6-8(7-16)15(4)10-14-5-9(13)19-10/h5,8H,6-7H2,1-4H3
InChIKeyAITZPDLSTFEQJX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate

tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate (PubChem CID 66862699) has the molecular formula C12H18FN3O2S and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate
PubChem CID66862699
Molecular FormulaC12H18FN3O2S
Molecular Weight287.36 g/mol
Exact Mass287.11
IUPAC Nametert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate
SMILESCN(c1ncc(F)s1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18FN3O2S/c1-12(2,3)18-11(17)16-6-8(7-16)15(4)10-14-5-9(13)19-10/h5,8H,6-7H2,1-4H3
InChIKeyAITZPDLSTFEQJX-UHFFFAOYSA-N
XLogP2.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate (CID 66862699) is tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate is CN(c1ncc(F)s1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate?
The InChIKey is AITZPDLSTFEQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2S/c1-12(2,3)18-11(17)16-6-8(7-16)15(4)10-14-5-9(13)19-10/h5,8H,6-7H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-fluoro-1,3-thiazol-2-yl)-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 66862699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).