2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate

C16H23BrNO2+ — CID 167316164

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-11-4-5-13(14(17)10-11)15(19)20-16(2,3)12-6-8-18-9-7-12/h4-5,10,12,18H,6-9H2,1-3H3/p+1
InChIKeyVEOOHUPAWJWHDZ-UHFFFAOYSA-O
MW341.27 g/mol
LogP2.67
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate (PubChem CID 167316164) 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-bromo-4-methylbenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate
PubChem CID167316164
Molecular FormulaC16H23BrNO2+
Molecular Weight341.27 g/mol
Exact Mass340.09
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-11-4-5-13(14(17)10-11)15(19)20-16(2,3)12-6-8-18-9-7-12/h4-5,10,12,18H,6-9H2,1-3H3/p+1
InChIKeyVEOOHUPAWJWHDZ-UHFFFAOYSA-O
XLogP2.67
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate
CID 167315168
2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
CID 167315135
2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
CID 167315730
2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate
CID 154609820
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate
CID 167316317
2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
CID 154609291
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate
CID 167315424
bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate
CID 155605322
2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 167315052
2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate
CID 167314674
2-piperidin-1-ium-4-ylpropan-2-yl 2-[(3-methylbenzoyl)amino]acetate
CID 167315044
2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
CID 167314913

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate (CID 167316164) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate is Cc1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(Br)c1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate?
The InChIKey is VEOOHUPAWJWHDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22BrNO2/c1-11-4-5-13(14(17)10-11)15(19)20-16(2,3)12-6-8-18-9-7-12/h4-5,10,12,18H,6-9H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate has a molecular weight of 341.27 g/mol, XLogP of 2.67, 3 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-bromo-4-methylbenzoate is sourced from PubChem (CID 167316164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).