tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate

C12H18FN3O2 — CID 171497662

IUPACtert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(F)cnc1N
InChIInChI=1S/C12H18FN3O2/c1-12(2,3)18-10(17)7-15-5-8-4-9(13)6-16-11(8)14/h4,6,15H,5,7H2,1-3H3,(H2,14,16)
InChIKeyGPCBEPUEBWEJHX-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.23
Rot. Bonds4

About tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate

tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate (PubChem CID 171497662) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate
PubChem CID171497662
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Nametert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(F)cnc1N
InChIInChI=1S/C12H18FN3O2/c1-12(2,3)18-10(17)7-15-5-8-4-9(13)6-16-11(8)14/h4,6,15H,5,7H2,1-3H3,(H2,14,16)
InChIKeyGPCBEPUEBWEJHX-UHFFFAOYSA-N
XLogP1.23
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate (CID 171497662) is tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1cc(F)cnc1N.
What is the InChIKey of tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate?
The InChIKey is GPCBEPUEBWEJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-12(2,3)18-10(17)7-15-5-8-4-9(13)6-16-11(8)14/h4,6,15H,5,7H2,1-3H3,(H2,14,16).
What are the key properties of tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate?
tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate has a molecular weight of 255.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-amino-5-fluoro-3-pyridinyl)methylamino]acetate is sourced from PubChem (CID 171497662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).