methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate

C14H18FNO3 — CID 103749166

IUPACmethyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(O)CC2)cc1F
InChIInChI=1S/C14H18FNO3/c1-19-14(18)12-3-2-10(8-13(12)15)9-16-6-4-11(17)5-7-16/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyWJTBYHKTIQCYNL-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.57
Rot. Bonds3

About methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate

methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate (PubChem CID 103749166) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
PubChem CID103749166
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(O)CC2)cc1F
InChIInChI=1S/C14H18FNO3/c1-19-14(18)12-3-2-10(8-13(12)15)9-16-6-4-11(17)5-7-16/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyWJTBYHKTIQCYNL-UHFFFAOYSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
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
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 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate (CID 103749166) is methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCC(O)CC2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate?
The InChIKey is WJTBYHKTIQCYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-19-14(18)12-3-2-10(8-13(12)15)9-16-6-4-11(17)5-7-16/h2-3,8,11,17H,4-7,9H2,1H3.
What are the key properties of methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate?
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate has a molecular weight of 267.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 103749166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).