2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid

C13H16BrNO3 — CID 117002654

IUPAC2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid
SMILESO=C(O)CC1(O)CCCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO3/c14-10-2-4-11(5-3-10)15-7-1-6-13(18,9-15)8-12(16)17/h2-5,18H,1,6-9H2,(H,16,17)
InChIKeyGLEQFXQIHKYVFX-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.26
Rot. Bonds3

About 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid

2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid (PubChem CID 117002654) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid
PubChem CID117002654
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid
SMILESO=C(O)CC1(O)CCCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO3/c14-10-2-4-11(5-3-10)15-7-1-6-13(18,9-15)8-12(16)17/h2-5,18H,1,6-9H2,(H,16,17)
InChIKeyGLEQFXQIHKYVFX-UHFFFAOYSA-N
XLogP2.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid (CID 117002654) is 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid is O=C(O)CC1(O)CCCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid?
The InChIKey is GLEQFXQIHKYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-10-2-4-11(5-3-10)15-7-1-6-13(18,9-15)8-12(16)17/h2-5,18H,1,6-9H2,(H,16,17).
What are the key properties of 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid?
2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid has a molecular weight of 314.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid is sourced from PubChem (CID 117002654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).