ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate

C21H28FNO4 — CID 57199242

IUPACethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate
SMILESCCOC(=O)CC(c1cccc(F)c1)N1CCCC(CCCC(C)=O)C1=O
InChIInChI=1S/C21H28FNO4/c1-3-27-20(25)14-19(17-9-5-11-18(22)13-17)23-12-6-10-16(21(23)26)8-4-7-15(2)24/h5,9,11,13,16,19H,3-4,6-8,10,12,14H2,1-2H3
InChIKeyIPMBQNWETWYTIZ-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.82
Rot. Bonds9

About ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate

ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate (PubChem CID 57199242) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate
PubChem CID57199242
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Nameethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate
SMILESCCOC(=O)CC(c1cccc(F)c1)N1CCCC(CCCC(C)=O)C1=O
InChIInChI=1S/C21H28FNO4/c1-3-27-20(25)14-19(17-9-5-11-18(22)13-17)23-12-6-10-16(21(23)26)8-4-7-15(2)24/h5,9,11,13,16,19H,3-4,6-8,10,12,14H2,1-2H3
InChIKeyIPMBQNWETWYTIZ-UHFFFAOYSA-N
XLogP3.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate (CID 57199242) is ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate is CCOC(=O)CC(c1cccc(F)c1)N1CCCC(CCCC(C)=O)C1=O.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate?
The InChIKey is IPMBQNWETWYTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-3-27-20(25)14-19(17-9-5-11-18(22)13-17)23-12-6-10-16(21(23)26)8-4-7-15(2)24/h5,9,11,13,16,19H,3-4,6-8,10,12,14H2,1-2H3.
What are the key properties of ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate?
ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate has a molecular weight of 377.46 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate is sourced from PubChem (CID 57199242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).