tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate

C12H15FN2O3 — CID 129114492

IUPACtert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)Nc1cncc(F)c1
InChIInChI=1S/C12H15FN2O3/c1-12(2,3)18-11(17)5-10(16)15-9-4-8(13)6-14-7-9/h4,6-7H,5H2,1-3H3,(H,15,16)
InChIKeyOINZTWPGUNRQFY-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.89
Rot. Bonds3

About tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate

tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate (PubChem CID 129114492) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate
PubChem CID129114492
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Nametert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)Nc1cncc(F)c1
InChIInChI=1S/C12H15FN2O3/c1-12(2,3)18-11(17)5-10(16)15-9-4-8(13)6-14-7-9/h4,6-7H,5H2,1-3H3,(H,15,16)
InChIKeyOINZTWPGUNRQFY-UHFFFAOYSA-N
XLogP1.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-pyridinyl)amino]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate (CID 129114492) is tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)Nc1cncc(F)c1.
What is the InChIKey of tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate?
The InChIKey is OINZTWPGUNRQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-12(2,3)18-11(17)5-10(16)15-9-4-8(13)6-14-7-9/h4,6-7H,5H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate?
tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate has a molecular weight of 254.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-fluoro-3-pyridinyl)amino]-3-oxopropanoate is sourced from PubChem (CID 129114492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).