ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate

C17H22BrNO2 — CID 86606639

IUPACethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(Br)ccc1N1CCCCC1
InChIInChI=1S/C17H22BrNO2/c1-3-21-17(20)13(2)11-14-12-15(18)7-8-16(14)19-9-5-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3/b13-11+
InChIKeyLHGRKLQAHKMDHN-ACCUITESSA-N
MW352.27 g/mol
LogP4.41
Rot. Bonds4

About ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate

ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate (PubChem CID 86606639) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate
PubChem CID86606639
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Nameethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(Br)ccc1N1CCCCC1
InChIInChI=1S/C17H22BrNO2/c1-3-21-17(20)13(2)11-14-12-15(18)7-8-16(14)19-9-5-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3/b13-11+
InChIKeyLHGRKLQAHKMDHN-ACCUITESSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 86606684
ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 86606664
ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
CID 91327228
(E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid
CID 23091070
5-bromo-2-pyrrolidin-1-ylbenzaldehyde
CID 23091126
tert-butyl 3-[2-(3-acetyloxypyrrolidin-1-yl)-5-bromophenyl]-2-methylprop-2-enoate
CID 91428070
ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
CID 23091112
ethyl 2-[2-[2-[(5-bromo-2-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625205
ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169400225
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775
ethyl 2-[[2-(azepan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]methylidene]butanoate
CID 91166231
ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
CID 169336537

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate (CID 86606639) is ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(Br)ccc1N1CCCCC1.
What is the InChIKey of ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate?
The InChIKey is LHGRKLQAHKMDHN-ACCUITESSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-3-21-17(20)13(2)11-14-12-15(18)7-8-16(14)19-9-5-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3/b13-11+.
What are the key properties of ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate?
ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate has a molecular weight of 352.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 86606639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).