1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid

C13H14BrNO3S — CID 75430049

IUPAC1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2cc(Br)cs2)CC1
InChIInChI=1S/C13H14BrNO3S/c14-10-7-11(19-8-10)1-2-12(16)15-5-3-9(4-6-15)13(17)18/h1-2,7-9H,3-6H2,(H,17,18)/b2-1+
InChIKeyVVYVJZFAPDVUGA-OWOJBTEDSA-N
MW344.23 g/mol
LogP2.85
Rot. Bonds3

About 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 75430049) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID75430049
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Name1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2cc(Br)cs2)CC1
InChIInChI=1S/C13H14BrNO3S/c14-10-7-11(19-8-10)1-2-12(16)15-5-3-9(4-6-15)13(17)18/h1-2,7-9H,3-6H2,(H,17,18)/b2-1+
InChIKeyVVYVJZFAPDVUGA-OWOJBTEDSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.85
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

1-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 91943340
(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 75407941
1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 69405214
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one
CID 126775081
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
1-(5-bromothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 43354162
(E)-3-(4-bromothiophen-2-yl)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one
CID 102602991
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 24698061

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 75430049) is 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2cc(Br)cs2)CC1.
What is the InChIKey of 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is VVYVJZFAPDVUGA-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c14-10-7-11(19-8-10)1-2-12(16)15-5-3-9(4-6-15)13(17)18/h1-2,7-9H,3-6H2,(H,17,18)/b2-1+.
What are the key properties of 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 344.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 75430049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).