2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid

C15H21BrN2O3 — CID 126572393

IUPAC2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid
SMILESCc1ncc(C(O)C(=O)O)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C15H21BrN2O3/c1-9-11(16)12(10(8-17-9)13(19)14(20)21)18-6-4-15(2,3)5-7-18/h8,13,19H,4-7H2,1-3H3,(H,20,21)
InChIKeyXHTYRXKIVZDYGN-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.90
Rot. Bonds3

About 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid

2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid (PubChem CID 126572393) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid
PubChem CID126572393
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid
SMILESCc1ncc(C(O)C(=O)O)c(N2CCC(C)(C)CC2)c1Br
InChIInChI=1S/C15H21BrN2O3/c1-9-11(16)12(10(8-17-9)13(19)14(20)21)18-6-4-15(2,3)5-7-18/h8,13,19H,4-7H2,1-3H3,(H,20,21)
InChIKeyXHTYRXKIVZDYGN-UHFFFAOYSA-N
XLogP2.90
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145227459
[1-(6-bromo-3-pyridinyl)-4-methylpiperidin-4-yl]carbamic acid
CID 134496862
2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134538444
(2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-propan-2-yl-2H-pyridin-3-yl]-2-hydroxyacetic acid
CID 150241794
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373522
3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid
CID 126582126
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
CID 146281947
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-pyridin-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373326
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207106
(2S)-2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-hydroxyacetic acid
CID 137444648
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-fluorophenyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398914
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206982

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid (CID 126572393) is 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid is Cc1ncc(C(O)C(=O)O)c(N2CCC(C)(C)CC2)c1Br.
What is the InChIKey of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid?
The InChIKey is XHTYRXKIVZDYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-9-11(16)12(10(8-17-9)13(19)14(20)21)18-6-4-15(2,3)5-7-18/h8,13,19H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid?
2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid has a molecular weight of 357.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2-hydroxyacetic acid is sourced from PubChem (CID 126572393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).