tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate

C16H21FN2O4 — CID 70374061

IUPACtert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(NC1CCC1)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)12(19-10-5-4-6-10)13(20)9-7-11(17)14(21)18-8-9/h7-8,10,12,19H,4-6H2,1-3H3,(H,18,21)
InChIKeyPHGLBKSAIHPVBA-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.55
Rot. Bonds5

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

tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (PubChem CID 70374061) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
PubChem CID70374061
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(NC1CCC1)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)12(19-10-5-4-6-10)13(20)9-7-11(17)14(21)18-8-9/h7-8,10,12,19H,4-6H2,1-3H3,(H,18,21)
InChIKeyPHGLBKSAIHPVBA-UHFFFAOYSA-N
XLogP1.55
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.55
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 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (CID 70374061) is tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is CC(C)(C)OC(=O)C(NC1CCC1)C(=O)c1c[nH]c(=O)c(F)c1.
What is the InChIKey of tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The InChIKey is PHGLBKSAIHPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)12(19-10-5-4-6-10)13(20)9-7-11(17)14(21)18-8-9/h7-8,10,12,19H,4-6H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate has a molecular weight of 324.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclobutylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is sourced from PubChem (CID 70374061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).