(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

C13H16BrNO2 — CID 107300623

IUPAC(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@H](O)C2)c1Br
InChIInChI=1S/C13H16BrNO2/c1-9-4-2-6-11(12(9)14)13(17)15-7-3-5-10(16)8-15/h2,4,6,10,16H,3,5,7-8H2,1H3/t10-/m0/s1
InChIKeyPBNWZFXZFZQVTH-JTQLQIEISA-N
MW298.18 g/mol
LogP2.35
Rot. Bonds1

About (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone

(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 107300623) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
PubChem CID107300623
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@H](O)C2)c1Br
InChIInChI=1S/C13H16BrNO2/c1-9-4-2-6-11(12(9)14)13(17)15-7-3-5-10(16)8-15/h2,4,6,10,16H,3,5,7-8H2,1H3/t10-/m0/s1
InChIKeyPBNWZFXZFZQVTH-JTQLQIEISA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-hydroxy-3-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390697
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 107983905
(2-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339182
1-(2-bromo-3-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103854324
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
(3-amino-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43502725
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone (CID 107300623) is (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC[C@H](O)C2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is PBNWZFXZFZQVTH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-4-2-6-11(12(9)14)13(17)15-7-3-5-10(16)8-15/h2,4,6,10,16H,3,5,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone?
(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 298.18 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 107300623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).