methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate

C18H23F2NO3 — CID 42381858

IUPACmethyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H23F2NO3/c1-24-18(23)9-8-17(22)21-10-2-3-13(12-21)4-5-14-6-7-15(19)11-16(14)20/h6-7,11,13H,2-5,8-10,12H2,1H3/t13-/m0/s1
InChIKeyMDNJMILTBRMZLO-ZDUSSCGKSA-N
MW339.38 g/mol
LogP3.09
Rot. Bonds6

About methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 42381858) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID42381858
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H23F2NO3/c1-24-18(23)9-8-17(22)21-10-2-3-13(12-21)4-5-14-6-7-15(19)11-16(14)20/h6-7,11,13H,2-5,8-10,12H2,1H3/t13-/m0/s1
InChIKeyMDNJMILTBRMZLO-ZDUSSCGKSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
CID 97136529
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 45237321
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460368
methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate
CID 42508162
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 56874156
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95553293
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate (CID 42381858) is methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1.
What is the InChIKey of methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is MDNJMILTBRMZLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-24-18(23)9-8-17(22)21-10-2-3-13(12-21)4-5-14-6-7-15(19)11-16(14)20/h6-7,11,13H,2-5,8-10,12H2,1H3/t13-/m0/s1.
What are the key properties of methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 339.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 42381858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).