1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid

C16H18BrNO3 — CID 106742117

IUPAC1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3/c1-11-10-13(16(20)21)8-9-18(11)15(19)7-4-12-2-5-14(17)6-3-12/h2-7,11,13H,8-10H2,1H3,(H,20,21)/b7-4+
InChIKeyRZBGTXVCVWFRPA-QPJJXVBHSA-N
MW352.23 g/mol
LogP3.17
Rot. Bonds3

About 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid

1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742117) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106742117
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3/c1-11-10-13(16(20)21)8-9-18(11)15(19)7-4-12-2-5-14(17)6-3-12/h2-7,11,13H,8-10H2,1H3,(H,20,21)/b7-4+
InChIKeyRZBGTXVCVWFRPA-QPJJXVBHSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.17
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

1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742138
2-methyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 106741747
(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27511781
4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073541
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
7-[3-(4-bromophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 77070180
1-(5-bromopyridine-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741792
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111
(E)-3-(4-bromophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949528
1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741861
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid (CID 106742117) is 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is RZBGTXVCVWFRPA-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-11-10-13(16(20)21)8-9-18(11)15(19)7-4-12-2-5-14(17)6-3-12/h2-7,11,13H,8-10H2,1H3,(H,20,21)/b7-4+.
What are the key properties of 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid?
1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).