2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate

C16H23BrNO2+ — CID 167314674

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate
SMILESCC(C)(OC(=O)Cc1cccc(Br)c1)C1CC[NH2+]CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2,13-6-8-18-9-7-13)20-15(19)11-12-4-3-5-14(17)10-12/h3-5,10,13,18H,6-9,11H2,1-2H3/p+1
InChIKeyZXTKCGXUIHTQDY-UHFFFAOYSA-O
MW341.27 g/mol
LogP2.29
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate

2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate (PubChem CID 167314674) has the molecular formula C16H23BrNO2+ and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate
PubChem CID167314674
Molecular FormulaC16H23BrNO2+
Molecular Weight341.27 g/mol
Exact Mass340.09
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate
SMILESCC(C)(OC(=O)Cc1cccc(Br)c1)C1CC[NH2+]CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2,13-6-8-18-9-7-13)20-15(19)11-12-4-3-5-14(17)10-12/h3-5,10,13,18H,6-9,11H2,1-2H3/p+1
InChIKeyZXTKCGXUIHTQDY-UHFFFAOYSA-O
XLogP2.29
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate
CID 167316426
iodo 2-(3-bromophenyl)acetate
CID 155449676
2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
CID 167315845
bromo 2-(3-bromophenyl)acetate
CID 174910278
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 2-(2-methoxyphenoxy)acetate
CID 167316415
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
2-piperidin-1-ium-4-ylpropan-2-yl 2-(carbamoylamino)acetate
CID 167314662
methyl 2-[[2-(3-bromophenyl)acetyl]amino]acetate
CID 55207927
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857
2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
CID 167315135

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate (CID 167314674) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate is CC(C)(OC(=O)Cc1cccc(Br)c1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate?
The InChIKey is ZXTKCGXUIHTQDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,13-6-8-18-9-7-13)20-15(19)11-12-4-3-5-14(17)10-12/h3-5,10,13,18H,6-9,11H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate has a molecular weight of 341.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate is sourced from PubChem (CID 167314674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).