ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate

C10H17FN2O3 — CID 86035299

IUPACethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate
SMILESCCOC(=O)C(F)C(=O)NC1CCNCC1
InChIInChI=1S/C10H17FN2O3/c1-2-16-10(15)8(11)9(14)13-7-3-5-12-6-4-7/h7-8,12H,2-6H2,1H3,(H,13,14)
InChIKeyBALUEVHYNGROGJ-UHFFFAOYSA-N
MW232.25 g/mol
LogP-0.24
Rot. Bonds4

About ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate

ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate (PubChem CID 86035299) has the molecular formula C10H17FN2O3 and a molecular weight of 232.25 g/mol. Its IUPAC name is ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate
PubChem CID86035299
Molecular FormulaC10H17FN2O3
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate
SMILESCCOC(=O)C(F)C(=O)NC1CCNCC1
InChIInChI=1S/C10H17FN2O3/c1-2-16-10(15)8(11)9(14)13-7-3-5-12-6-4-7/h7-8,12H,2-6H2,1H3,(H,13,14)
InChIKeyBALUEVHYNGROGJ-UHFFFAOYSA-N
XLogP-0.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
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 ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate?
The IUPAC name of ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate (CID 86035299) is ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate.
What is the SMILES notation for ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate?
The canonical SMILES for ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate is CCOC(=O)C(F)C(=O)NC1CCNCC1.
What is the InChIKey of ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate?
The InChIKey is BALUEVHYNGROGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2O3/c1-2-16-10(15)8(11)9(14)13-7-3-5-12-6-4-7/h7-8,12H,2-6H2,1H3,(H,13,14).
What are the key properties of ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate?
ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate has a molecular weight of 232.25 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-oxo-3-(piperidin-4-ylamino)propanoate is sourced from PubChem (CID 86035299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).