(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H14BrNO4 — CID 78952430

IUPAC(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C14H14BrNO4/c15-10-3-1-2-9(6-10)4-5-13(18)16-8-11(17)7-12(16)14(19)20/h1-6,11-12,17H,7-8H2,(H,19,20)/t11-,12+/m1/s1
InChIKeyBHCWSLWLYLFNHH-NEPJUHHUSA-N
MW340.17 g/mol
LogP1.51
Rot. Bonds3

About (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 78952430) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID78952430
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C14H14BrNO4/c15-10-3-1-2-9(6-10)4-5-13(18)16-8-11(17)7-12(16)14(19)20/h1-6,11-12,17H,7-8H2,(H,19,20)/t11-,12+/m1/s1
InChIKeyBHCWSLWLYLFNHH-NEPJUHHUSA-N
XLogP1.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43356958
(2S,4R)-4-hydroxy-1-(3-pyridin-3-ylprop-2-enoyl)pyrrolidine-2-carboxylic acid
CID 78952447
4-hydroxy-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43171339
(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999181
(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78998533
(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
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2S,4R)-4-hydroxy-1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78952453
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
CID 72696376
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 78952430) is (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)C=Cc1cccc(Br)c1.
What is the InChIKey of (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is BHCWSLWLYLFNHH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H14BrNO4/c15-10-3-1-2-9(6-10)4-5-13(18)16-8-11(17)7-12(16)14(19)20/h1-6,11-12,17H,7-8H2,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 340.17 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(3-bromophenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78952430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).