ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate

C17H21F2NO3 — CID 14770840

IUPACethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C2CCN(C)CC2)cc1F
InChIInChI=1S/C17H21F2NO3/c1-3-23-17(22)10-16(21)13-9-14(18)12(8-15(13)19)11-4-6-20(2)7-5-11/h8-9,11H,3-7,10H2,1-2H3
InChIKeyPUQZNYQQNQAKOI-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.91
Rot. Bonds5

About ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate

ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate (PubChem CID 14770840) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
PubChem CID14770840
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Nameethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C2CCN(C)CC2)cc1F
InChIInChI=1S/C17H21F2NO3/c1-3-23-17(22)10-16(21)13-9-14(18)12(8-15(13)19)11-4-6-20(2)7-5-11/h8-9,11H,3-7,10H2,1-2H3
InChIKeyPUQZNYQQNQAKOI-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
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 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate (CID 14770840) is ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(F)c(C2CCN(C)CC2)cc1F.
What is the InChIKey of ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate?
The InChIKey is PUQZNYQQNQAKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-3-23-17(22)10-16(21)13-9-14(18)12(8-15(13)19)11-4-6-20(2)7-5-11/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate?
ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate has a molecular weight of 325.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 14770840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).