methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate

C13H15BrFNO3 — CID 174254701

IUPACmethyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)CC2)c(F)c1Br
InChIInChI=1S/C13H15BrFNO3/c1-19-13(18)9-2-3-10(12(15)11(9)14)16-6-4-8(17)5-7-16/h2-3,8,17H,4-7H2,1H3
InChIKeyCAKKXHSZJGWTED-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.34
Rot. Bonds2

About methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate

methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate (PubChem CID 174254701) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate
PubChem CID174254701
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)CC2)c(F)c1Br
InChIInChI=1S/C13H15BrFNO3/c1-19-13(18)9-2-3-10(12(15)11(9)14)16-6-4-8(17)5-7-16/h2-3,8,17H,4-7H2,1H3
InChIKeyCAKKXHSZJGWTED-UHFFFAOYSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
2-bromo-4-(3,4-dimethylpiperidin-1-yl)-3-fluorobenzoic acid
CID 107540517
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
CID 79841564
methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
CID 18469248
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
CID 107540467
2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540093
methyl 2-amino-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxylate
CID 142386891
dimethyl 6-(4-hydroxypiperidin-1-yl)pyridine-2,3-dicarboxylate;ethane
CID 142386912
2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 107540379

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate?
The IUPAC name of methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate (CID 174254701) is methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate?
The canonical SMILES for methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate is COC(=O)c1ccc(N2CCC(O)CC2)c(F)c1Br.
What is the InChIKey of methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate?
The InChIKey is CAKKXHSZJGWTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-19-13(18)9-2-3-10(12(15)11(9)14)16-6-4-8(17)5-7-16/h2-3,8,17H,4-7H2,1H3.
What are the key properties of methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate?
methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate has a molecular weight of 332.17 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate is sourced from PubChem (CID 174254701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).