propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate

C14H17FN2O4 — CID 70374102

IUPACpropyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCCCOC(=O)C(NC1CC1)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C14H17FN2O4/c1-2-5-21-14(20)11(17-9-3-4-9)12(18)8-6-10(15)13(19)16-7-8/h6-7,9,11,17H,2-5H2,1H3,(H,16,19)
InChIKeyUAMCTOZJROOXIO-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.77
Rot. Bonds7

About propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate

propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (PubChem CID 70374102) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namepropyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
PubChem CID70374102
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Namepropyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCCCOC(=O)C(NC1CC1)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C14H17FN2O4/c1-2-5-21-14(20)11(17-9-3-4-9)12(18)8-6-10(15)13(19)16-7-8/h6-7,9,11,17H,2-5H2,1H3,(H,16,19)
InChIKeyUAMCTOZJROOXIO-UHFFFAOYSA-N
XLogP0.77
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.77
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 propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The IUPAC name of propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (CID 70374102) is propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.
What is the SMILES notation for propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The canonical SMILES for propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is CCCOC(=O)C(NC1CC1)C(=O)c1c[nH]c(=O)c(F)c1.
What is the InChIKey of propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The InChIKey is UAMCTOZJROOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-2-5-21-14(20)11(17-9-3-4-9)12(18)8-6-10(15)13(19)16-7-8/h6-7,9,11,17H,2-5H2,1H3,(H,16,19).
What are the key properties of propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate has a molecular weight of 296.30 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is sourced from PubChem (CID 70374102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).