methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate

C16H22FNO3 — CID 103749261

IUPACmethyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
SMILESCCOC1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1
InChIInChI=1S/C16H22FNO3/c1-3-21-13-6-8-18(9-7-13)11-12-4-5-14(15(17)10-12)16(19)20-2/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyUNNWKQWXYIUDQG-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.61
Rot. Bonds5

About methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate

methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate (PubChem CID 103749261) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
PubChem CID103749261
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
SMILESCCOC1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1
InChIInChI=1S/C16H22FNO3/c1-3-21-13-6-8-18(9-7-13)11-12-4-5-14(15(17)10-12)16(19)20-2/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyUNNWKQWXYIUDQG-UHFFFAOYSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
CID 103749428
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 103749383
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 2-fluoro-4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoate
CID 103749535
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749404
cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 152712132
2-fluoro-4-[(4-methylpiperidin-1-yl)methyl]benzohydrazide
CID 171068502
methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749510
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate (CID 103749261) is methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate is CCOC1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1.
What is the InChIKey of methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate?
The InChIKey is UNNWKQWXYIUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-21-13-6-8-18(9-7-13)11-12-4-5-14(15(17)10-12)16(19)20-2/h4-5,10,13H,3,6-9,11H2,1-2H3.
What are the key properties of methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate?
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate has a molecular weight of 295.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).