(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

C13H15NO3 — CID 17036709

IUPAC(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCCN1C(=O)C[C@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-14-11(15)8-10(13(16)17)12(14)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,16,17)/t10-,12+/m0/s1
InChIKeyZVWAUVOJMXWTPF-CMPLNLGQSA-N
MW233.27 g/mol
LogP1.68
Rot. Bonds3

About (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (PubChem CID 17036709) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
PubChem CID17036709
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCCN1C(=O)C[C@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-14-11(15)8-10(13(16)17)12(14)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,16,17)/t10-,12+/m0/s1
InChIKeyZVWAUVOJMXWTPF-CMPLNLGQSA-N
XLogP1.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997
(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 99119850
(2R,3S)-1-(2-methylpropyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217785
1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
(2R,3R)-1-(2-hydroxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 125421430
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 16765282
(2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217803
(2S,3S)-1-(2-morpholin-4-ylethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217776
(2R,3S)-5-oxo-2-phenyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95311589
(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 167464072
(2R,3S)-1-ethyl-5-oxo-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 82397843
(2S,3R)-1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 7784530

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (CID 17036709) is (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is ZVWAUVOJMXWTPF-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-14-11(15)8-10(13(16)17)12(14)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,16,17)/t10-,12+/m0/s1.
What are the key properties of (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 17036709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).