methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate

C16H20FNO3 — CID 46086843

IUPACmethyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO3/c1-21-16(20)11-15(19)18-8-6-13(7-9-18)10-12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3
InChIKeyQYGWQXRKRLAMPQ-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.17
Rot. Bonds4

About methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate

methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate (PubChem CID 46086843) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate
PubChem CID46086843
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO3/c1-21-16(20)11-15(19)18-8-6-13(7-9-18)10-12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3
InChIKeyQYGWQXRKRLAMPQ-UHFFFAOYSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate (CID 46086843) is methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate?
The InChIKey is QYGWQXRKRLAMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-21-16(20)11-15(19)18-8-6-13(7-9-18)10-12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3.
What are the key properties of methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate?
methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate has a molecular weight of 293.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 46086843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).