2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate

C17H22BrNO2 — CID 155605294

IUPAC2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCC(C)(OC(=O)/C=C/c1ccc(Br)cc1)C1CCNCC1
InChIInChI=1S/C17H22BrNO2/c1-17(2,14-9-11-19-12-10-14)21-16(20)8-5-13-3-6-15(18)7-4-13/h3-8,14,19H,9-12H2,1-2H3/b8-5+
InChIKeyXDQPCANJGLLUBR-VMPITWQZSA-N
MW352.27 g/mol
LogP3.78
Rot. Bonds4

About 2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate

2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 155605294) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID155605294
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCC(C)(OC(=O)/C=C/c1ccc(Br)cc1)C1CCNCC1
InChIInChI=1S/C17H22BrNO2/c1-17(2,14-9-11-19-12-10-14)21-16(20)8-5-13-3-6-15(18)7-4-13/h3-8,14,19H,9-12H2,1-2H3/b8-5+
InChIKeyXDQPCANJGLLUBR-VMPITWQZSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 155075688
2-piperidin-4-ylpropan-2-yl (E)-3-(4-aminophenyl)prop-2-enoate
CID 155075389
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
2-piperidin-4-ylpropan-2-yl (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 155075707
2-piperidin-4-ylpropan-2-yl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 155075540
2-piperidin-4-ylpropan-2-yl 4-bromobenzoate
CID 155605413
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 167314878
2-piperidin-4-ylpropan-2-yl 3-methylbut-2-enoate
CID 155075946
2-piperidin-4-ylpropan-2-yl 4-(4-bromophenyl)butanoate
CID 155605361
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 167315167
bis(2-piperidin-4-ylpropan-2-yl) 5-bromobenzene-1,3-dicarboxylate
CID 155605297
tetrakis(2-piperidin-4-ylpropan-2-yl) cyclobutane-1,2,3,4-tetracarboxylate
CID 155075585

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate (CID 155605294) is 2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate is CC(C)(OC(=O)/C=C/c1ccc(Br)cc1)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is XDQPCANJGLLUBR-VMPITWQZSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-17(2,14-9-11-19-12-10-14)21-16(20)8-5-13-3-6-15(18)7-4-13/h3-8,14,19H,9-12H2,1-2H3/b8-5+.
What are the key properties of 2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate?
2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 352.27 g/mol, XLogP of 3.78, 4 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 (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 155605294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).