methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate

C17H19F2NO4 — CID 23723603

IUPACmethyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C17H19F2NO4/c1-24-16(22)7-6-15(21)20-8-2-3-11(10-20)17(23)13-9-12(18)4-5-14(13)19/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyQVFVHGKIUPSMKS-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.34
Rot. Bonds5

About methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate

methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 23723603) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID23723603
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Namemethyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C17H19F2NO4/c1-24-16(22)7-6-15(21)20-8-2-3-11(10-20)17(23)13-9-12(18)4-5-14(13)19/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyQVFVHGKIUPSMKS-UHFFFAOYSA-N
XLogP2.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate (CID 23723603) is methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC(C(=O)c2cc(F)ccc2F)C1.
What is the InChIKey of methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is QVFVHGKIUPSMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-24-16(22)7-6-15(21)20-8-2-3-11(10-20)17(23)13-9-12(18)4-5-14(13)19/h4-5,9,11H,2-3,6-8,10H2,1H3.
What are the key properties of methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate?
methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 339.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 23723603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).