ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate

C13H17FN2O3 — CID 59139324

IUPACethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccnc(N)c1F)C(=O)CC
InChIInChI=1S/C13H17FN2O3/c1-3-10(17)9(13(18)19-4-2)7-8-5-6-16-12(15)11(8)14/h5-6,9H,3-4,7H2,1-2H3,(H2,15,16)
InChIKeyXCLWCXWKDFJISP-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.50
Rot. Bonds6

About ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate

ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate (PubChem CID 59139324) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate
PubChem CID59139324
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Nameethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccnc(N)c1F)C(=O)CC
InChIInChI=1S/C13H17FN2O3/c1-3-10(17)9(13(18)19-4-2)7-8-5-6-16-12(15)11(8)14/h5-6,9H,3-4,7H2,1-2H3,(H2,15,16)
InChIKeyXCLWCXWKDFJISP-UHFFFAOYSA-N
XLogP1.50
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
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 ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate?
The IUPAC name of ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate (CID 59139324) is ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate?
The canonical SMILES for ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate is CCOC(=O)C(Cc1ccnc(N)c1F)C(=O)CC.
What is the InChIKey of ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate?
The InChIKey is XCLWCXWKDFJISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-10(17)9(13(18)19-4-2)7-8-5-6-16-12(15)11(8)14/h5-6,9H,3-4,7H2,1-2H3,(H2,15,16).
What are the key properties of ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate?
ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate has a molecular weight of 268.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate is sourced from PubChem (CID 59139324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).