methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate

C16H22FNO2 — CID 103749510

IUPACmethyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CC(C)CCC2C)cc1F
InChIInChI=1S/C16H22FNO2/c1-11-4-5-12(2)18(9-11)10-13-6-7-14(15(17)8-13)16(19)20-3/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyLRKXHVGOQKZEON-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.23
Rot. Bonds3

About methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate

methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate (PubChem CID 103749510) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
PubChem CID103749510
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Namemethyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CC(C)CCC2C)cc1F
InChIInChI=1S/C16H22FNO2/c1-11-4-5-12(2)18(9-11)10-13-6-7-14(15(17)8-13)16(19)20-3/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyLRKXHVGOQKZEON-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749215
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
CID 106700337
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-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
CID 103749428
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749261
2-fluoro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 106699359

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate (CID 103749510) is methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN2CC(C)CCC2C)cc1F.
What is the InChIKey of methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate?
The InChIKey is LRKXHVGOQKZEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11-4-5-12(2)18(9-11)10-13-6-7-14(15(17)8-13)16(19)20-3/h6-8,11-12H,4-5,9-10H2,1-3H3.
What are the key properties of methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate?
methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate has a molecular weight of 279.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dimethylpiperidin-1-yl)methyl]-2-fluorobenzoate is sourced from PubChem (CID 103749510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).