(2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid

C14H13NO4 — CID 777242

IUPAC(2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H13NO4/c16-12(8-6-10-4-2-1-3-5-10)15-11(14(18)19)7-9-13(15)17/h1-6,8,11H,7,9H2,(H,18,19)/b8-6+/t11-/m0/s1
InChIKeyPNBJXAUJYIKDDX-IOCXFXADSA-N
MW259.26 g/mol
LogP1.30
Rot. Bonds3

About (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 777242) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID777242
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H13NO4/c16-12(8-6-10-4-2-1-3-5-10)15-11(14(18)19)7-9-13(15)17/h1-6,8,11H,7,9H2,(H,18,19)/b8-6+/t11-/m0/s1
InChIKeyPNBJXAUJYIKDDX-IOCXFXADSA-N
XLogP1.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.30
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

(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
CID 10108440
1-[(E)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 14566663
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
CID 86265578
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 139747298
1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid
CID 84606584
1-[2-(4-fluorophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid
CID 82122509
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
(4R,5S)-4,5-diphenyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 10690444
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 777242) is (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PNBJXAUJYIKDDX-IOCXFXADSA-N. The full InChI is InChI=1S/C14H13NO4/c16-12(8-6-10-4-2-1-3-5-10)15-11(14(18)19)7-9-13(15)17/h1-6,8,11H,7,9H2,(H,18,19)/b8-6+/t11-/m0/s1.
What are the key properties of (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 777242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).