(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H12BrNO4S — CID 78999181

IUPAC(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C12H12BrNO4S/c13-10-3-1-8(19-10)2-4-11(16)14-6-7(15)5-9(14)12(17)18/h1-4,7,9,15H,5-6H2,(H,17,18)/t7-,9-/m0/s1
InChIKeyICSRHYDRUVKLAU-CBAPKCEASA-N
MW346.20 g/mol
LogP1.57
Rot. Bonds3

About (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 78999181) has the molecular formula C12H12BrNO4S and a molecular weight of 346.20 g/mol. Its IUPAC name is (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID78999181
Molecular FormulaC12H12BrNO4S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C12H12BrNO4S/c13-10-3-1-8(19-10)2-4-11(16)14-6-7(15)5-9(14)12(17)18/h1-4,7,9,15H,5-6H2,(H,17,18)/t7-,9-/m0/s1
InChIKeyICSRHYDRUVKLAU-CBAPKCEASA-N
XLogP1.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78952453
(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78952430
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775201
4-hydroxy-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43171339
(2R,4R)-4-hydroxy-1-[3-(2-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 79000720
(2R,4R)-1-[3-(2,4-dichlorophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000261
(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78998533
(2S,4R)-4-hydroxy-1-(3-pyridin-3-ylprop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 78952447
(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000683
1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103994688
4-hydroxy-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43356958
(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 97305758

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 78999181) is (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)C=Cc1ccc(Br)s1.
What is the InChIKey of (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ICSRHYDRUVKLAU-CBAPKCEASA-N. The full InChI is InChI=1S/C12H12BrNO4S/c13-10-3-1-8(19-10)2-4-11(16)14-6-7(15)5-9(14)12(17)18/h1-4,7,9,15H,5-6H2,(H,17,18)/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 346.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78999181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).