methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate

C18H24FNO4 — CID 23723569

IUPACmethyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2F)C1
InChIInChI=1S/C18H24FNO4/c1-24-17(23)8-7-16(22)20-10-4-9-18(12-20,13-21)11-14-5-2-3-6-15(14)19/h2-3,5-6,21H,4,7-13H2,1H3
InChIKeyVRZPHOVDNGEEIQ-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.92
Rot. Bonds6

About methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate

methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 23723569) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID23723569
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Namemethyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2F)C1
InChIInChI=1S/C18H24FNO4/c1-24-17(23)8-7-16(22)20-10-4-9-18(12-20,13-21)11-14-5-2-3-6-15(14)19/h2-3,5-6,21H,4,7-13H2,1H3
InChIKeyVRZPHOVDNGEEIQ-UHFFFAOYSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate (CID 23723569) is methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC(CO)(Cc2ccccc2F)C1.
What is the InChIKey of methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is VRZPHOVDNGEEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-24-17(23)8-7-16(22)20-10-4-9-18(12-20,13-21)11-14-5-2-3-6-15(14)19/h2-3,5-6,21H,4,7-13H2,1H3.
What are the key properties of methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate?
methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 337.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 23723569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).