2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate

C16H22BrNO2 — CID 155605314

IUPAC2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)C2CCNCC2)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-11-10-12(4-5-14(11)17)15(19)20-16(2,3)13-6-8-18-9-7-13/h4-5,10,13,18H,6-9H2,1-3H3
InChIKeyXOCXQWGTXTXRBX-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.69
Rot. Bonds3

About 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate

2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate (PubChem CID 155605314) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate
PubChem CID155605314
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)C2CCNCC2)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-11-10-12(4-5-14(11)17)15(19)20-16(2,3)13-6-8-18-9-7-13/h4-5,10,13,18H,6-9H2,1-3H3
InChIKeyXOCXQWGTXTXRBX-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate
CID 155605322
2-piperidin-4-ylpropan-2-yl 4-bromobenzoate
CID 155605413
bis(2-piperidin-4-ylpropan-2-yl) 5-bromobenzene-1,3-dicarboxylate
CID 155605297
2-piperidin-4-ylpropan-2-yl 3,4-dichlorobenzoate
CID 155075487
2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate
CID 155605324
2-piperidin-4-ylpropan-2-yl 6-hydroxynaphthalene-2-carboxylate
CID 155075746
2-piperidin-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 155075561
2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
CID 154609291
2-piperidin-4-ylpropan-2-yl 3-bromo-5-iodobenzoate
CID 154609259
(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
CID 82553719
2-piperidin-4-ylpropan-2-yl 2-(2-bromophenyl)acetate
CID 155605208
2-piperidin-4-ylpropan-2-yl 2,5-dihydroxybenzoate
CID 155075349

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate (CID 155605314) is 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate is Cc1cc(C(=O)OC(C)(C)C2CCNCC2)ccc1Br.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate?
The InChIKey is XOCXQWGTXTXRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11-10-12(4-5-14(11)17)15(19)20-16(2,3)13-6-8-18-9-7-13/h4-5,10,13,18H,6-9H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate?
2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate has a molecular weight of 340.26 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate is sourced from PubChem (CID 155605314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).