tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate

C10H15FN2O2 — CID 71435489

IUPACtert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(N)C=CC1F
InChIInChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-6-7(12)4-5-8(13)11/h4-6,8H,12H2,1-3H3
InChIKeyPJORSUIPHADWTK-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.89
Rot. Bonds

About tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate

tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate (PubChem CID 71435489) has the molecular formula C10H15FN2O2 and a molecular weight of 214.24 g/mol. Its IUPAC name is tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate
PubChem CID71435489
Molecular FormulaC10H15FN2O2
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Nametert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(N)C=CC1F
InChIInChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-6-7(12)4-5-8(13)11/h4-6,8H,12H2,1-3H3
InChIKeyPJORSUIPHADWTK-UHFFFAOYSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate (CID 71435489) is tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=C(N)C=CC1F.
What is the InChIKey of tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate?
The InChIKey is PJORSUIPHADWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-6-7(12)4-5-8(13)11/h4-6,8H,12H2,1-3H3.
What are the key properties of tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate?
tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate has a molecular weight of 214.24 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-2-fluoro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71435489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).