ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate

C16H20FNO3 — CID 137422493

IUPACethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCC(F)(C=O)CC2)cc1
InChIInChI=1S/C16H20FNO3/c1-2-21-15(20)14-5-3-13(4-6-14)11-18-9-7-16(17,12-19)8-10-18/h3-6,12H,2,7-11H2,1H3
InChIKeyVDCBGISGLWOMPI-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.37
Rot. Bonds5

About ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate

ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate (PubChem CID 137422493) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate
PubChem CID137422493
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nameethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCC(F)(C=O)CC2)cc1
InChIInChI=1S/C16H20FNO3/c1-2-21-15(20)14-5-3-13(4-6-14)11-18-9-7-16(17,12-19)8-10-18/h3-6,12H,2,7-11H2,1H3
InChIKeyVDCBGISGLWOMPI-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
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ethyl 4-(4-fluoro-1-hydroxypiperidin-4-yl)benzoate
CID 90367821
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
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ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
CID 171701426
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
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CID 130407925
ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate
CID 5305807

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate (CID 137422493) is ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate is CCOC(=O)c1ccc(CN2CCC(F)(C=O)CC2)cc1.
What is the InChIKey of ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate?
The InChIKey is VDCBGISGLWOMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-21-15(20)14-5-3-13(4-6-14)11-18-9-7-16(17,12-19)8-10-18/h3-6,12H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate?
ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate has a molecular weight of 293.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluoro-4-formylpiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 137422493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).