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

C13H16BrNO3 — CID 66906453

IUPACmethyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)CC2)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-18-13(17)11-3-2-9(8-12(11)14)15-6-4-10(16)5-7-15/h2-3,8,10,16H,4-7H2,1H3
InChIKeyLCKHVCZPHZSAAZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.20
Rot. Bonds2

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

methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate (PubChem CID 66906453) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
PubChem CID66906453
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)CC2)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-18-13(17)11-3-2-9(8-12(11)14)15-6-4-10(16)5-7-15/h2-3,8,10,16H,4-7H2,1H3
InChIKeyLCKHVCZPHZSAAZ-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate?
The IUPAC name of methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate (CID 66906453) is methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate?
The canonical SMILES for methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate is COC(=O)c1ccc(N2CCC(O)CC2)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate?
The InChIKey is LCKHVCZPHZSAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-13(17)11-3-2-9(8-12(11)14)15-6-4-10(16)5-7-15/h2-3,8,10,16H,4-7H2,1H3.
What are the key properties of methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate?
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate has a molecular weight of 314.18 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate is sourced from PubChem (CID 66906453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).