(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate

C15H20BrNO2 — CID 167316143

IUPAC(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C15H20BrNO2/c1-14(2,16)13(18)19-15(8-10-17-11-9-15)12-6-4-3-5-7-12/h3-7,17H,8-11H2,1-2H3
InChIKeyPXESCECUPLYUSS-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.98
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate

(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate (PubChem CID 167316143) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
PubChem CID167316143
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C15H20BrNO2/c1-14(2,16)13(18)19-15(8-10-17-11-9-15)12-6-4-3-5-7-12/h3-7,17H,8-11H2,1-2H3
InChIKeyPXESCECUPLYUSS-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate (CID 167316143) is (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate?
The InChIKey is PXESCECUPLYUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-14(2,16)13(18)19-15(8-10-17-11-9-15)12-6-4-3-5-7-12/h3-7,17H,8-11H2,1-2H3.
What are the key properties of (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate?
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate has a molecular weight of 326.23 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate is sourced from PubChem (CID 167316143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).