2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid

C16H18BrNO3 — CID 61009679

IUPAC2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H18BrNO3/c17-14-7-2-1-5-12(14)8-9-15(19)18-10-4-3-6-13(18)11-16(20)21/h1-2,5,7-9,13H,3-4,6,10-11H2,(H,20,21)/b9-8+
InChIKeyQEDUUOSEVDYNRT-CMDGGOBGSA-N
MW352.23 g/mol
LogP3.32
Rot. Bonds4

About 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid

2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid (PubChem CID 61009679) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
PubChem CID61009679
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H18BrNO3/c17-14-7-2-1-5-12(14)8-9-15(19)18-10-4-3-6-13(18)11-16(20)21/h1-2,5,7-9,13H,3-4,6,10-11H2,(H,20,21)/b9-8+
InChIKeyQEDUUOSEVDYNRT-CMDGGOBGSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.32
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

2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009540
(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 60743174
1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010089
2-[1-(2-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899664
methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 79835770
2-[1-[(E)-but-2-enoyl]piperidin-2-yl]acetic acid
CID 61010954
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
2-[1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010254
2-[1-(2-bromo-6-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 114558491
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 126795170
2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
CID 61371083

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid (CID 61009679) is 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1C(=O)/C=C/c1ccccc1Br.
What is the InChIKey of 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid?
The InChIKey is QEDUUOSEVDYNRT-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-14-7-2-1-5-12(14)8-9-15(19)18-10-4-3-6-13(18)11-16(20)21/h1-2,5,7-9,13H,3-4,6,10-11H2,(H,20,21)/b9-8+.
What are the key properties of 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid?
2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid has a molecular weight of 352.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 61009679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).