1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid

C13H14BrNO3S — CID 102775201

IUPAC1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)/C=C/c2ccc(Br)s2)C1C(=O)O
InChIInChI=1S/C13H14BrNO3S/c1-8-6-7-15(12(8)13(17)18)11(16)5-3-9-2-4-10(14)19-9/h2-5,8,12H,6-7H2,1H3,(H,17,18)/b5-3+
InChIKeyILEQYMDANNWDFI-HWKANZROSA-N
MW344.23 g/mol
LogP2.85
Rot. Bonds3

About 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775201) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775201
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Name1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)/C=C/c2ccc(Br)s2)C1C(=O)O
InChIInChI=1S/C13H14BrNO3S/c1-8-6-7-15(12(8)13(17)18)11(16)5-3-9-2-4-10(14)19-9/h2-5,8,12H,6-7H2,1H3,(H,17,18)/b5-3+
InChIKeyILEQYMDANNWDFI-HWKANZROSA-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

3-(5-bromothiophen-2-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770488
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775414
(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999181
3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 102775794
(E)-3-(5-bromothiophen-2-yl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949622
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776202
(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 97305758
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83075807
1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid
CID 107069137
(E)-3-(5-bromothiophen-2-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422339
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
(5-bromothiophen-2-yl)-(2,3-dimethylpyrrolidin-1-yl)methanone
CID 127431518

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102775201) is 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)/C=C/c2ccc(Br)s2)C1C(=O)O.
What is the InChIKey of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ILEQYMDANNWDFI-HWKANZROSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c1-8-6-7-15(12(8)13(17)18)11(16)5-3-9-2-4-10(14)19-9/h2-5,8,12H,6-7H2,1H3,(H,17,18)/b5-3+.
What are the key properties of 1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-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-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).