1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid

C15H16BrNO3 — CID 43239931

IUPAC1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C15H16BrNO3/c16-12-6-2-1-5-11(12)8-9-14(18)17-10-4-3-7-13(17)15(19)20/h1-2,5-6,8-9,13H,3-4,7,10H2,(H,19,20)/b9-8+
InChIKeyJYZWWNFYGDVIBL-CMDGGOBGSA-N
MW338.20 g/mol
LogP2.93
Rot. Bonds3

About 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid

1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 43239931) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID43239931
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C15H16BrNO3/c16-12-6-2-1-5-11(12)8-9-14(18)17-10-4-3-7-13(17)15(19)20/h1-2,5-6,8-9,13H,3-4,7,10H2,(H,19,20)/b9-8+
InChIKeyJYZWWNFYGDVIBL-CMDGGOBGSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 79835770
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009679
(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 60743174
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43092189
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 126775355
1-[3-(2-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897283

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid (CID 43239931) is 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)/C=C/c1ccccc1Br.
What is the InChIKey of 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is JYZWWNFYGDVIBL-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-12-6-2-1-5-11(12)8-9-14(18)17-10-4-3-7-13(17)15(19)20/h1-2,5-6,8-9,13H,3-4,7,10H2,(H,19,20)/b9-8+.
What are the key properties of 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 338.20 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43239931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).