ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate

C18H23F2NO3 — CID 123233940

IUPACethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@@H]1CCN(C)[C@H](Cc2c(F)cccc2F)C1
InChIInChI=1S/C18H23F2NO3/c1-3-24-18(23)11-17(22)12-7-8-21(2)13(9-12)10-14-15(19)5-4-6-16(14)20/h4-6,12-13H,3,7-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyADTFCFRBCVNVBS-OLZOCXBDSA-N
MW339.38 g/mol
LogP2.74
Rot. Bonds6

About ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate

ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate (PubChem CID 123233940) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate
PubChem CID123233940
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Nameethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@@H]1CCN(C)[C@H](Cc2c(F)cccc2F)C1
InChIInChI=1S/C18H23F2NO3/c1-3-24-18(23)11-17(22)12-7-8-21(2)13(9-12)10-14-15(19)5-4-6-16(14)20/h4-6,12-13H,3,7-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyADTFCFRBCVNVBS-OLZOCXBDSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate (CID 123233940) is ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate is CCOC(=O)CC(=O)[C@@H]1CCN(C)[C@H](Cc2c(F)cccc2F)C1.
What is the InChIKey of ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate?
The InChIKey is ADTFCFRBCVNVBS-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-3-24-18(23)11-17(22)12-7-8-21(2)13(9-12)10-14-15(19)5-4-6-16(14)20/h4-6,12-13H,3,7-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate?
ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate has a molecular weight of 339.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,4R)-2-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-yl]-3-oxopropanoate is sourced from PubChem (CID 123233940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).