tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate

C15H21FN2O4 — CID 70374118

IUPACtert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
SMILESCCCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C15H21FN2O4/c1-5-6-17-11(14(21)22-15(2,3)4)12(19)9-7-10(16)13(20)18-8-9/h7-8,11,17H,5-6H2,1-4H3,(H,18,20)
InChIKeyVFECXDYMTUHZPY-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.41
Rot. Bonds6

About tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate

tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate (PubChem CID 70374118) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
PubChem CID70374118
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Nametert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
SMILESCCCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C15H21FN2O4/c1-5-6-17-11(14(21)22-15(2,3)4)12(19)9-7-10(16)13(20)18-8-9/h7-8,11,17H,5-6H2,1-4H3,(H,18,20)
InChIKeyVFECXDYMTUHZPY-UHFFFAOYSA-N
XLogP1.41
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate?
The IUPAC name of tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate (CID 70374118) is tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate?
The canonical SMILES for tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate is CCCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(F)c1.
What is the InChIKey of tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate?
The InChIKey is VFECXDYMTUHZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-5-6-17-11(14(21)22-15(2,3)4)12(19)9-7-10(16)13(20)18-8-9/h7-8,11,17H,5-6H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate?
tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate has a molecular weight of 312.34 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate is sourced from PubChem (CID 70374118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).