[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate

C14H19BrNO3+ — CID 1420492

IUPAC[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate
SMILESC[NH+]1CCC[C@H](OC(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO3/c1-16-8-2-3-13(9-16)19-14(17)10-18-12-6-4-11(15)5-7-12/h4-7,13H,2-3,8-10H2,1H3/p+1/t13-/m0/s1
InChIKeyZNERHFHGOIDZBU-ZDUSSCGKSA-O
MW329.21 g/mol
LogP1.05
Rot. Bonds4

About [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate

[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate (PubChem CID 1420492) has the molecular formula C14H19BrNO3+ and a molecular weight of 329.21 g/mol. Its IUPAC name is [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate
PubChem CID1420492
Molecular FormulaC14H19BrNO3+
Molecular Weight329.21 g/mol
Exact Mass328.05
IUPAC Name[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate
SMILESC[NH+]1CCC[C@H](OC(=O)COc2ccc(Br)cc2)C1
InChIInChI=1S/C14H18BrNO3/c1-16-8-2-3-13(9-16)19-14(17)10-18-12-6-4-11(15)5-7-12/h4-7,13H,2-3,8-10H2,1H3/p+1/t13-/m0/s1
InChIKeyZNERHFHGOIDZBU-ZDUSSCGKSA-O
XLogP1.05
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate (CID 1420492) is [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate is C[NH+]1CCC[C@H](OC(=O)COc2ccc(Br)cc2)C1.
What is the InChIKey of [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is ZNERHFHGOIDZBU-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H18BrNO3/c1-16-8-2-3-13(9-16)19-14(17)10-18-12-6-4-11(15)5-7-12/h4-7,13H,2-3,8-10H2,1H3/p+1/t13-/m0/s1.
What are the key properties of [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate?
[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 329.21 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 1420492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).